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

• ChemBase编号: 819637
• 分子式: C19H26N6OS
• 平均质量: 386.51434
• 单一同位素质量: 386.18888048
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(C1(Cc2c(C1)cccc2)N1CCCCC1)NCCSc1nnnn1C
• InChI: InChI=1S/C19H26N6OS/c1-24-18(21-22-23-24)27-12-9-20-17(26)19(25-10-5-2-6-11-25)13-15-7-3-4-8-16(15)14-19/h3-4,7-8H,2,5-6,9-14H2,1H3,(H,20,26)
• InChIKey: DIFAYSZMIKOEJS-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}-2-(piperidin-1-yl)-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-2-(piperidin-1-yl)-1,3-dihydroindene-2-carboxamide
• 别名: N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-2-(1-piperidinyl)-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.09122
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13539234
• LogD (pH = 7.4): 1.8862035
• Log P: 2.5101578
• 摩尔折射率: 121.3218 cm^3
• 极化性: 41.362576 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.22
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6