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

• ChemBase编号: 631929
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCCN2CC(C(=O)N)CCC2)cc1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C17H23N7O2/c1-23-21-16(20-22-23)12-4-6-13(7-5-12)17(26)19-8-10-24-9-2-3-14(11-24)15(18)25/h4-7,14H,2-3,8-11H2,1H3,(H2,18,25)(H,19,26)
• InChIKey: QYTVMIADKNSBAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]formamido}ethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(2-{[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]formamido}ethyl)piperidine-3-carboxamide
• 别名: 1-(2-{[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]amino}ethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.228784
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0297375
• LogD (pH = 7.4): -0.23958269
• Log P: 0.6143582
• 摩尔折射率: 120.6805 cm^3
• 极化性: 37.024105 Å^3
• 极化表面积: 119.03 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: -0.57
• LOG S: -2.63
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 6