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

• ChemBase编号: 562709
• 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)c1ncccc1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C25H37N5O/c1-2-29-15-5-7-22(29)19-27-25(31)11-10-21-12-17-28(18-13-21)20-23-8-6-16-30(23)24-9-3-4-14-26-24/h3-4,6,8-9,14,16,21-22H,2,5,7,10-13,15,17-20H2,1H3,(H,27,31)
• InChIKey: PMGALUIDRCRBQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.028479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0694017
• LogD (pH = 7.4): 0.26713684
• Log P: 3.1369786
• 摩尔折射率: 136.643 cm^3
• 极化性: 49.016975 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: -3.48
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 8