N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-5-methoxy-N-methyl-1H-indole-2-carboxamide

• ChemBase编号: 379078
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c1(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H29N3O2/c1-27(25(29)24-15-19-14-22(30-2)9-10-23(19)26-24)20-8-5-11-28(16-20)21-12-17-6-3-4-7-18(17)13-21/h3-4,6-7,9-10,14-15,20-21,26H,5,8,11-13,16H2,1-2H3
• InChIKey: CNSWBOOMQXSKLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.655775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.64885825
• LogD (pH = 7.4): 2.32792
• Log P: 3.729329
• 摩尔折射率: 119.9347 cm^3
• 极化性: 46.996445 Å^3
• 极化表面积: 48.57 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: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.18
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3