1-(2-methylphenyl)-4-{1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-3-yl}piperazine

• ChemBase编号: 654365
• 分子式: C24H29N7O
• 平均质量: 431.53336
• 单一同位素质量: 431.24335858
• SMILES: n1(nnnc1)c1ccc(C(=O)N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C24H29N7O/c1-19-5-2-3-7-23(19)29-15-13-28(14-16-29)22-6-4-12-30(17-22)24(32)20-8-10-21(11-9-20)31-18-25-26-27-31/h2-3,5,7-11,18,22H,4,6,12-17H2,1H3
• InChIKey: RHXMRQNXFVTRMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-{1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(2-methylphenyl)-4-{1-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]piperidin-3-yl}piperazine
• 别名: 1-(2-methylphenyl)-4-{1-[4-(1H-tetrazol-1-yl)benzoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9583524
• LogD (pH = 7.4): 2.6325333
• Log P: 3.0445328
• 摩尔折射率: 128.6848 cm^3
• 极化性: 47.63271 Å^3
• 极化表面积: 70.39 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: 6
• 质子供体: 0
• Log P: 2.34
• LOG S: -4.3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4