5-methoxy-1-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-indole-2-carboxamide

• ChemBase编号: 317659
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C22H26N4O2/c1-25-20-9-8-19(28-2)12-16(20)13-21(25)22(27)24-18-7-5-11-26(15-18)14-17-6-3-4-10-23-17/h3-4,6,8-10,12-13,18H,5,7,11,14-15H2,1-2H3,(H,24,27)
• InChIKey: PFPRSZPKCKZKPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-[1-(2-pyridinylmethyl)-3-piperidinyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.058619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0527309
• LogD (pH = 7.4): 2.137744
• Log P: 2.2048118
• 摩尔折射率: 109.5208 cm^3
• 极化性: 43.198437 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.26
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4