2-(2H-1,3-benzodioxol-5-yl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid

• ChemBase ID: 341418
• Molecular Formular: C20H23N3O4
• Molecular Mass: 369.41432
• Monoisotopic Mass: 369.16885623
• SMILES: c1(C(N2CCN(Cc3cnccc3)CCC2)C(=O)O)cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)C(c1ccc2c(c1)OCO2)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C20H23N3O4/c24-20(25)19(16-4-5-17-18(11-16)27-14-26-17)23-8-2-7-22(9-10-23)13-15-3-1-6-21-12-15/h1,3-6,11-12,19H,2,7-10,13-14H2,(H,24,25)
• InChIKey: QKKXPSXLKLAQIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• IUPAC Traditional name: 2H-1,3-benzodioxol-5-yl[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
• Synonyms: 1,3-benzodioxol-5-yl[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.84101695
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.1526786
• LogD (pH = 7.4): -1.1003252
• Log P: -1.0947396
• Molar Refractivity: 99.5687 cm^3
• Polarizability: 39.05799 Å^3
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.54
• LOG S: -3.98
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 5