N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide

• ChemBase编号: 375314
• 分子式: C24H28N6O
• 平均质量: 416.51872
• 单一同位素质量: 416.23245955
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)Cn1cnnn1)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H28N6O/c1-28(24(31)19-10-8-18(9-11-19)15-30-17-25-26-27-30)22-7-4-12-29(16-22)23-13-20-5-2-3-6-21(20)14-23/h2-3,5-6,8-11,17,22-23H,4,7,12-16H2,1H3
• InChIKey: DHEBWMGFWLORSL-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-methyl-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-4-(1,2,3,4-tetrazol-1-ylmethyl)benzamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-4-(1H-tetrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.11648471
• LogD (pH = 7.4): 1.5581069
• Log P: 2.9721763
• 摩尔折射率: 134.5967 cm^3
• 极化性: 45.65692 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.86
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5