N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 672029
• 分子式: C25H37N5O
• 平均质量: 423.59418
• 单一同位素质量: 423.29981083
• SMILES: n1(c(CN2CCC(CCC(=O)NCC3N(CCC3)CC)CC2)ccc1)c1cnccc1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C25H37N5O/c1-2-29-14-4-7-22(29)19-27-25(31)10-9-21-11-16-28(17-12-21)20-24-8-5-15-30(24)23-6-3-13-26-18-23/h3,5-6,8,13,15,18,21-22H,2,4,7,9-12,14,16-17,19-20H2,1H3,(H,27,31)
• InChIKey: DBVRIODBEAILPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[1-(pyridin-3-yl)pyrrol-2-yl]methyl}piperidin-4-yl)propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-(1-{[1-(3-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.033716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7867672
• LogD (pH = 7.4): -0.35322908
• Log P: 2.5425212
• 摩尔折射率: 136.3295 cm^3
• 极化性: 49.703156 Å^3
• 极化表面积: 53.4 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: 5
• 质子供体: 1
• Log P: 3.43
• LOG S: -2.72
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 8