1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-amine

• ChemBase编号: 384197
• 分子式: C24H30N4
• 平均质量: 374.5218
• 单一同位素质量: 374.24704698
• SMILES: c1(nc2c(n1C)cccc2)CN(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: CN(C1CCCN(C1)C1Cc2c(C1)cccc2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C24H30N4/c1-26(17-24-25-22-11-5-6-12-23(22)27(24)2)20-10-7-13-28(16-20)21-14-18-8-3-4-9-19(18)15-21/h3-6,8-9,11-12,20-21H,7,10,13-17H2,1-2H3
• InChIKey: MKYZBKFKHQZNJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-amine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-3-amine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.59342927
• LogD (pH = 7.4): 1.945592
• Log P: 4.0947423
• 摩尔折射率: 115.3126 cm^3
• 极化性: 45.951294 Å^3
• 极化表面积: 24.3 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: 4
• 质子供体: 0
• Log P: 4.2
• LOG S: -3.71
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4