1-[(4-chlorophenyl)methyl]-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 613634
• 分子式: C17H21ClN6O2S
• 平均质量: 408.90564
• 单一同位素质量: 408.11352262
• SMILES: c1(n(nnn1)C)SCCNC(=O)C1CN(C(=O)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCCSc1nnnn1C
• InChI: InChI=1S/C17H21ClN6O2S/c1-23-17(20-21-22-23)27-9-8-19-16(26)13-4-7-15(25)24(11-13)10-12-2-5-14(18)6-3-12/h2-3,5-6,13H,4,7-11H2,1H3,(H,19,26)
• InChIKey: NYTLMFDCXKAFCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.565518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.446507
• LogD (pH = 7.4): 1.4465071
• Log P: 1.4465071
• 摩尔折射率: 117.9788 cm^3
• 极化性: 40.04644 Å^3
• 极化表面积: 93.01 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: 1.74
• LOG S: -3.95
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7