N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)acetamide

• ChemBase编号: 824286
• 分子式: C21H31N7O
• 平均质量: 397.51714
• 单一同位素质量: 397.25900865
• SMILES: n1n[nH]c(n1)CC(=O)N(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)Cc1nnn[nH]1
• InChI: InChI=1S/C21H31N7O/c29-21(12-20-23-25-26-24-20)28(14-17-6-4-10-22-13-17)16-18-7-5-11-27(15-18)19-8-2-1-3-9-19/h4,6,10,13,18-19H,1-3,5,7-9,11-12,14-16H2,(H,23,24,25,26)
• InChIKey: NUJNCRSHHWMETP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)acetamide
• IUPAC传统名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)acetamide
• 别名: N-[(1-cyclohexylpiperidin-3-yl)methyl]-N-(pyridin-3-ylmethyl)-2-(1H-tetrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 4.564884
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3320794
• LogD (pH = 7.4): -0.29216647
• Log P: -0.2938095
• 摩尔折射率: 114.3592 cm^3
• 极化性: 42.99288 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.11
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7