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

• ChemBase编号: 469711
• 分子式: C14H21N3OS
• 平均质量: 279.40104
• 单一同位素质量: 279.14053331
• SMILES: C(=O)(N1CCC(CC1)CSC)c1cc(ncc1)NC
• Canonical SMILES: CSCC1CCN(CC1)C(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C14H21N3OS/c1-15-13-9-12(3-6-16-13)14(18)17-7-4-11(5-8-17)10-19-2/h3,6,9,11H,4-5,7-8,10H2,1-2H3,(H,15,16)
• InChIKey: PMVKHSYNLZDDPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{4-[(methylsulfanyl)methyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC传统名: N-methyl-4-{4-[(methylsulfanyl)methyl]piperidine-1-carbonyl}pyridin-2-amine
• 别名: N-methyl-4-({4-[(methylthio)methyl]piperidin-1-yl}carbonyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4485811
• LogD (pH = 7.4): 1.5365852
• Log P: 1.5378404
• 摩尔折射率: 82.5021 cm^3
• 极化性: 30.466946 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: 1.26
• LOG S: -2.31
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4