1-methyl-2-{4-[(4-methylphenyl)sulfanyl]piperidine-1-carbonyl}azepane

• ChemBase编号: 387346
• 分子式: C20H30N2OS
• 平均质量: 346.53
• 单一同位素质量: 346.20788459
• SMILES: C(=O)(N1CCC(Sc2ccc(cc2)C)CC1)C1N(C)CCCCC1
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)C(=O)C1CCCCCN1C
• InChI: InChI=1S/C20H30N2OS/c1-16-7-9-17(10-8-16)24-18-11-14-22(15-12-18)20(23)19-6-4-3-5-13-21(19)2/h7-10,18-19H,3-6,11-15H2,1-2H3
• InChIKey: OWJXCXPYVQASCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{4-[(4-methylphenyl)sulfanyl]piperidine-1-carbonyl}azepane
• IUPAC传统名: 1-methyl-2-{4-[(4-methylphenyl)sulfanyl]piperidine-1-carbonyl}azepane
• 别名: 1-methyl-2-({4-[(4-methylphenyl)thio]piperidin-1-yl}carbonyl)azepane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7225078
• LogD (pH = 7.4): 2.4809525
• Log P: 3.5594184
• 摩尔折射率: 103.5961 cm^3
• 极化性: 40.36726 Å^3
• 极化表面积: 23.55 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: 4.19
• LOG S: -5.3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3