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

• ChemBase编号: 499106
• 分子式: C15H24N6O2S
• 平均质量: 352.45506
• 单一同位素质量: 352.16814504
• SMILES: c1(n(nnn1)C)SCCNC(=O)C1CN(C(=O)CC1)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCSc1nnnn1C
• InChI: InChI=1S/C15H24N6O2S/c1-20-15(17-18-19-20)24-9-8-16-14(23)11-6-7-13(22)21(10-11)12-4-2-3-5-12/h11-12H,2-10H2,1H3,(H,16,23)
• InChIKey: IFUXDTCDCUUXEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.247709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47269085
• LogD (pH = 7.4): 0.4726912
• Log P: 0.4726912
• 摩尔折射率: 104.9746 cm^3
• 极化性: 35.21708 Å^3
• 极化表面积: 93.01 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: 1
• Log P: 0.94
• LOG S: -3.39
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6