N-methyl-2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}pyridine-4-carboxamide

• ChemBase编号: 667120
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: N1(c2cc(C(=O)NC)ccn2)CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: CNC(=O)c1ccnc(c1)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C19H23N3OS/c1-14-5-3-4-6-17(14)24-16-8-11-22(12-9-16)18-13-15(7-10-21-18)19(23)20-2/h3-7,10,13,16H,8-9,11-12H2,1-2H3,(H,20,23)
• InChIKey: SSCUVYFYZWHDCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}pyridine-4-carboxamide
• IUPAC传统名: N-methyl-2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}pyridine-4-carboxamide
• 别名: N-methyl-2-{4-[(2-methylphenyl)thio]-1-piperidinyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.220767
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.213978
• LogD (pH = 7.4): 3.2755082
• Log P: 3.2763562
• 摩尔折射率: 102.0378 cm^3
• 极化性: 38.1265 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.71
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4