N-methyl-1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 329391
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: n1(c(CN2CC(N(CCc3ncccc3)C)CCC2)ccc1)c1ncccc1
• Canonical SMILES: CN(C1CCCN(C1)Cc1cccn1c1ccccn1)CCc1ccccn1
• InChI: InChI=1S/C23H29N5/c1-26(17-12-20-8-2-4-13-24-20)21-9-6-15-27(18-21)19-22-10-7-16-28(22)23-11-3-5-14-25-23/h2-5,7-8,10-11,13-14,16,21H,6,9,12,15,17-19H2,1H3
• InChIKey: WAOHAZVAXBAMRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-3-amine
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.016057217
• LogD (pH = 7.4): 1.5977874
• Log P: 3.482442
• 摩尔折射率: 124.2504 cm^3
• 极化性: 44.29079 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.2
• LOG S: -2.85
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7