2-methyl-N-[1-(thian-4-yl)piperidin-4-yl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 495589
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: n1c([nH]c2c1cc(C(=O)NC1CCN(CC1)C1CCSCC1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H26N4OS/c1-13-20-17-3-2-14(12-18(17)21-13)19(24)22-15-4-8-23(9-5-15)16-6-10-25-11-7-16/h2-3,12,15-16H,4-11H2,1H3,(H,20,21)(H,22,24)
• InChIKey: NBVFZULAXOJLRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(thian-4-yl)piperidin-4-yl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(thian-4-yl)piperidin-4-yl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-methyl-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.213216
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2982018
• LogD (pH = 7.4): -0.650436
• Log P: 1.3363514
• 摩尔折射率: 103.2885 cm^3
• 极化性: 40.79259 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.03
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3