N-methyl-4-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase编号: 565092
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: C(=O)(N1CCC(Sc2c(C)cccc2)CC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C19H23N3OS/c1-14-5-3-4-6-17(14)24-16-8-11-22(12-9-16)19(23)15-7-10-21-18(13-15)20-2/h3-7,10,13,16H,8-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: LXLRMYRVBHDIFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: N-methyl-4-{4-[(2-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: N-methyl-4-({4-[(2-methylphenyl)thio]-1-piperidinyl}carbonyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7755256
• LogD (pH = 7.4): 2.8635116
• Log P: 2.8647666
• 摩尔折射率: 102.6997 cm^3
• 极化性: 38.127087 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: 3.09
• LOG S: -4.33
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4