N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-3-(piperidin-3-yl)benzamide

• ChemBase编号: 559250
• 分子式: C22H28N2OS
• 平均质量: 368.53552
• 单一同位素质量: 368.19223453
• SMILES: C(=O)(c1cc(C2CNCCC2)ccc1)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCN(C(=O)c1cccc(c1)C1CCCNC1)C
• InChI: InChI=1S/C22H28N2OS/c1-17-8-10-21(11-9-17)26-14-13-24(2)22(25)19-6-3-5-18(15-19)20-7-4-12-23-16-20/h3,5-6,8-11,15,20,23H,4,7,12-14,16H2,1-2H3
• InChIKey: SRAWZZSWGQUKIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-methyl-N-{2-[(4-methylphenyl)sulfanyl]ethyl}-3-(piperidin-3-yl)benzamide
• 别名: N-methyl-N-{2-[(4-methylphenyl)thio]ethyl}-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9218532
• LogD (pH = 7.4): 1.6650113
• Log P: 4.137931
• 摩尔折射率: 112.3661 cm^3
• 极化性: 43.037823 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.71
• LOG S: -5.05
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6