1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one

• ChemBase ID: 455213
• Molecular Formular: C21H31N3O4
• Molecular Mass: 389.48854
• Monoisotopic Mass: 389.23145649
• SMILES: N1(C(=O)CCN2CCN(CCC2)C)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CN1CCCN(CC1)CCC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H31N3O4/c1-22-7-2-8-23(12-11-22)9-6-21(26)24-10-5-17(18(25)14-24)16-3-4-19-20(13-16)28-15-27-19/h3-4,13,17-18,25H,2,5-12,14-15H2,1H3/t17-,18+/m0/s1
• InChIKey: RKCGAXGBIOJAOD-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.468354
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.3416922
• LogD (pH = 7.4): -1.8099394
• Log P: 0.35012713
• Molar Refractivity: 107.1402 cm^3
• Polarizability: 42.005688 Å^3
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.7
• LOG S: -2.64
• Polar Surface Area: 65.48 Å^2
• Rotatable Bonds: 4