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

• ChemBase编号: 587827
• 分子式: C25H29N3O
• 平均质量: 387.51726
• 单一同位素质量: 387.23106256
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: O=C(c1cc2c(n1C)cccc2)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H29N3O/c1-26(25(29)24-16-20-10-5-6-12-23(20)27(24)2)21-11-7-13-28(17-21)22-14-18-8-3-4-9-19(18)15-22/h3-6,8-10,12,16,21-22H,7,11,13-15,17H2,1-2H3
• InChIKey: TYPJWPNARKNWLR-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]-N,1-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N,1-dimethylindole-2-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N,1-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0420926
• LogD (pH = 7.4): 2.7273693
• Log P: 4.1106763
• 摩尔折射率: 118.3682 cm^3
• 极化性: 46.270405 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.22
• LOG S: -5.48
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 3