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

• ChemBase编号: 560105
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: n1(c(CN2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)ccc1)c1cnccc1
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)Cc1cccn1c1cccnc1)CCc1ccccn1
• InChI: InChI=1S/C26H33N5O/c1-29(18-13-23-8-2-3-15-28-23)26(32)12-11-22-7-5-16-30(20-22)21-25-10-6-17-31(25)24-9-4-14-27-19-24/h2-4,6,8-10,14-15,17,19,22H,5,7,11-13,16,18,20-21H2,1H3
• InChIKey: UXKCPFWRSLIUIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30061847
• LogD (pH = 7.4): 1.5775867
• Log P: 2.8284192
• 摩尔折射率: 137.8032 cm^3
• 极化性: 50.235962 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 2.53
• LOG S: -3.62
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 9