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

• ChemBase编号: 511355
• 分子式: C17H28N6O2S
• 平均质量: 380.50822
• 单一同位素质量: 380.19944517
• SMILES: c1(n(nnn1)C)SCCNC(=O)C1CN(C(=O)CC1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCSc1nnnn1C
• InChI: InChI=1S/C17H28N6O2S/c1-22-17(19-20-21-22)26-10-9-18-16(25)14-7-8-15(24)23(12-14)11-13-5-3-2-4-6-13/h13-14H,2-12H2,1H3,(H,18,25)
• InChIKey: OJCFWZDXNAIMBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.357697
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2322724
• LogD (pH = 7.4): 1.2322726
• Log P: 1.2322726
• 摩尔折射率: 114.3064 cm^3
• 极化性: 38.87763 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: 1.95
• LOG S: -3.31
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 7