1-methyl-4-(1-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-4-yl}piperidine-3-carbonyl)piperazine

• ChemBase编号: 731074
• 分子式: C20H36N8O
• 平均质量: 404.55284
• 单一同位素质量: 404.30120781
• SMILES: n1nn(cn1)CCCN1CCC(N2CC(C(=O)N3CCN(CC3)C)CCC2)CC1
• Canonical SMILES: CN1CCN(CC1)C(=O)C1CCCN(C1)C1CCN(CC1)CCCn1cnnn1
• InChI: InChI=1S/C20H36N8O/c1-24-12-14-26(15-13-24)20(29)18-4-2-8-27(16-18)19-5-10-25(11-6-19)7-3-9-28-17-21-22-23-28/h17-19H,2-16H2,1H3
• InChIKey: HNTYZKJKQUBPGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1-{1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]piperidin-4-yl}piperidine-3-carbonyl)piperazine
• IUPAC传统名: 1-methyl-4-(1-{1-[3-(1,2,3,4-tetrazol-1-yl)propyl]piperidin-4-yl}piperidine-3-carbonyl)piperazine
• 别名: 3-[(4-methylpiperazin-1-yl)carbonyl]-1'-[3-(1H-tetrazol-1-yl)propyl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -7.616823
• LogD (pH = 7.4): -3.917207
• Log P: -0.82533073
• 摩尔折射率: 127.7638 cm^3
• 极化性: 43.91766 Å^3
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.64
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 6