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

• ChemBase编号: 521417
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: c1(n(nnn1)C)SCCNC(=O)C1(Oc2ccc(cc2)C)CCNCC1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C17H24N6O2S/c1-13-3-5-14(6-4-13)25-17(7-9-18-10-8-17)15(24)19-11-12-26-16-20-21-22-23(16)2/h3-6,18H,7-12H2,1-2H3,(H,19,24)
• InChIKey: NOCPVJKUQFQZML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.721308
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8575735
• LogD (pH = 7.4): -0.84681016
• Log P: 1.3295865
• 摩尔折射率: 114.5631 cm^3
• 极化性: 39.03474 Å^3
• 极化表面积: 93.96 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: 2
• Log P: 1.35
• LOG S: -3.1
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 7