5-methoxy-1-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1H-indole-2-carboxamide

• ChemBase编号: 323291
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC1CCCN(C1)C1CCN(CC1)C
• InChI: InChI=1S/C22H32N4O2/c1-24-11-8-18(9-12-24)26-10-4-5-17(15-26)23-22(27)21-14-16-13-19(28-3)6-7-20(16)25(21)2/h6-7,13-14,17-18H,4-5,8-12,15H2,1-3H3,(H,23,27)
• InChIKey: JMVVAMBFEUEOIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.05862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.077079
• LogD (pH = 7.4): -0.41056442
• Log P: 1.6433452
• 摩尔折射率: 113.0384 cm^3
• 极化性: 44.512207 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.34
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3