3-methyl-5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 563326
• 分子式: C19H22N2OS
• 平均质量: 326.45578
• 单一同位素质量: 326.14528433
• SMILES: C(=O)(c1cc(cnc1)C)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: Cc1cncc(c1)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C19H22N2OS/c1-14-11-16(13-20-12-14)19(22)21-9-7-17(8-10-21)23-18-6-4-3-5-15(18)2/h3-6,11-13,17H,7-10H2,1-2H3
• InChIKey: QZBMTWHNRICGAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 3-methyl-5-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridine
• 别名: 3-methyl-5-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2960606
• LogD (pH = 7.4): 3.3107607
• Log P: 3.3109522
• 摩尔折射率: 97.2336 cm^3
• 极化性: 36.915314 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.1
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3