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

• ChemBase编号: 661835
• 分子式: C13H24N6OS
• 平均质量: 312.43426
• 单一同位素质量: 312.17323042
• SMILES: c1(n(nnn1)C)SCCNC(=O)CCC1N(C)CCCC1
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCSc1nnnn1C
• InChI: InChI=1S/C13H24N6OS/c1-18-9-4-3-5-11(18)6-7-12(20)14-8-10-21-13-15-16-17-19(13)2/h11H,3-10H2,1-2H3,(H,14,20)
• InChIKey: DVIRRNSSHORCPO-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}-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-(1-methylpiperidin-2-yl)propanamide
• 别名: 3-(1-methyl-2-piperidinyl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.478324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6330402
• LogD (pH = 7.4): -1.355879
• Log P: 0.75466186
• 摩尔折射率: 98.0592 cm^3
• 极化性: 32.526882 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.03
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7