1-(carbamoylmethyl)-N-methyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 668587
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: n1n[nH]c(n1)c1cc(CN(C(=O)C2CN(CC(=O)N)CCC2)C)ccc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N(Cc1cccc(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C17H23N7O2/c1-23(17(26)14-6-3-7-24(10-14)11-15(18)25)9-12-4-2-5-13(8-12)16-19-21-22-20-16/h2,4-5,8,14H,3,6-7,9-11H2,1H3,(H2,18,25)(H,19,20,21,22)
• InChIKey: DCUHMUNAWAZURK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-methyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-methyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-methyl-N-[3-(1H-tetrazol-5-yl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 4.2897453
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2772136
• LogD (pH = 7.4): -2.071853
• Log P: -2.2505863
• 摩尔折射率: 109.7132 cm^3
• 极化性: 37.31347 Å^3
• 极化表面积: 121.1 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: 6
• 质子供体: 2
• Log P: -0.05
• LOG S: -3.07
• 极化表面积: 121.1 Å^2
• 可自由旋转的化学键: 6