N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 564207
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: c12c(OCO2)cc(cc1OC)CN1CCC(CCC(=O)NCC2N(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C24H37N3O4/c1-3-27-10-4-5-20(27)15-25-23(28)7-6-18-8-11-26(12-9-18)16-19-13-21(29-2)24-22(14-19)30-17-31-24/h13-14,18,20H,3-12,15-17H2,1-2H3,(H,25,28)
• InChIKey: KPLXEHJPIYKXCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.998644
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4160156
• LogD (pH = 7.4): 0.018016107
• Log P: 2.3442361
• 摩尔折射率: 121.0866 cm^3
• 极化性: 47.579346 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.25
• LOG S: -2.1
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 7