4-(cyclopropylmethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 541863
• Molecular Formular: C20H37N3O
• Molecular Mass: 335.52728
• Monoisotopic Mass: 335.29366282
• SMILES: N1(C(=O)CCN(CC1C(C)C)CC1(CCN(CC1)C)C)CC1CC1
• Canonical SMILES: CN1CCC(CC1)(C)CN1CCC(=O)N(C(C1)C(C)C)CC1CC1
• InChI: InChI=1S/C20H37N3O/c1-16(2)18-14-22(15-20(3)8-11-21(4)12-9-20)10-7-19(24)23(18)13-17-5-6-17/h16-18H,5-15H2,1-4H3
• InChIKey: RZDPOXTVWXAFTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylmethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-(cyclopropylmethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-isopropyl-1,4-diazepan-5-one
• Synonyms: 4-(cyclopropylmethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-3-isopropyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -4.154291
• LogD (pH = 7.4): -1.2620203
• Log P: 2.3241053
• Molar Refractivity: 100.4423 cm^3
• Polarizability: 39.648857 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.3
• LOG S: -4.46
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5