N,N-diethyl-1-[3-(4-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine-3-carboxamide

• ChemBase编号: 526621
• 分子式: C23H28N6O2S
• 平均质量: 452.57242
• 单一同位素质量: 452.19944517
• SMILES: n1(nnnc1)c1cc(C(=O)N2CC(C(=O)N(CC)CC)CCC2)cc(c2scc(c2)C)c1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1cc(cc(c1)c1scc(c1)C)n1cnnn1)CC
• InChI: InChI=1S/C23H28N6O2S/c1-4-27(5-2)22(30)17-7-6-8-28(13-17)23(31)19-10-18(21-9-16(3)14-32-21)11-20(12-19)29-15-24-25-26-29/h9-12,14-15,17H,4-8,13H2,1-3H3
• InChIKey: PJKBEWBNYWQUFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[3-(4-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine-3-carboxamide
• IUPAC传统名: N,N-diethyl-1-[3-(4-methylthiophen-2-yl)-5-(1,2,3,4-tetrazol-1-yl)benzoyl]piperidine-3-carboxamide
• 别名: N,N-diethyl-1-[3-(4-methyl-2-thienyl)-5-(1H-tetrazol-1-yl)benzoyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8295004
• LogD (pH = 7.4): 2.829501
• Log P: 2.829501
• 摩尔折射率: 128.2727 cm^3
• 极化性: 48.748394 Å^3
• 极化表面积: 84.22 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: 0
• Log P: 3.52
• LOG S: -4.94
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4