N-(pyridin-2-ylmethyl)-1-{1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 730402
• 分子式: C20H28N8O2
• 平均质量: 412.48872
• 单一同位素质量: 412.23352218
• SMILES: n1(nnnc1)CC(=O)N1CCC(N2CC(C(=O)NCc3ncccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)Cn1cnnn1)NCc1ccccn1
• InChI: InChI=1S/C20H28N8O2/c29-19(14-28-15-23-24-25-28)26-10-6-18(7-11-26)27-9-3-4-16(13-27)20(30)22-12-17-5-1-2-8-21-17/h1-2,5,8,15-16,18H,3-4,6-7,9-14H2,(H,22,30)
• InChIKey: SJLOQJIQNXRUDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-1-{1-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-(pyridin-2-ylmethyl)-1-{1-[2-(1,2,3,4-tetrazol-1-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-(pyridin-2-ylmethyl)-1'-(1H-tetrazol-1-ylacetyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.184983
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.6607847
• LogD (pH = 7.4): -3.3460674
• Log P: -1.2680652
• 摩尔折射率: 123.5662 cm^3
• 极化性: 42.406284 Å^3
• 极化表面积: 109.14 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: 1
• Log P: -0.78
• LOG S: -1.55
• 极化表面积: 109.14 Å^2
• 可自由旋转的化学键: 6