N-methyl-1-(3-methyl-1H-indole-2-carbonyl)-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 788447
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1([nH]c2c(c1C)cccc2)C(=O)N1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1[nH]c2c(c1C)cccc2)CCc1ccccn1
• InChI: InChI=1S/C23H28N4O/c1-17-20-10-3-4-11-21(20)25-22(17)23(28)27-14-7-9-19(16-27)26(2)15-12-18-8-5-6-13-24-18/h3-6,8,10-11,13,19,25H,7,9,12,14-16H2,1-2H3
• InChIKey: SPZFEBCEOFJMAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5164385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21117017
• LogD (pH = 7.4): 1.9648341
• Log P: 3.1129172
• 摩尔折射率: 112.7982 cm^3
• 极化性: 44.320213 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.71
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5