3-[methyl(2-phenylethyl)amino]-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 717681
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: C(=O)(N1CC(N(CCc2ccccc2)C)CCC1)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H29N3OS/c1-24(15-13-18-8-4-3-5-9-18)20-11-7-14-25(17-20)22(26)23-19-10-6-12-21(16-19)27-2/h3-6,8-10,12,16,20H,7,11,13-15,17H2,1-2H3,(H,23,26)
• InChIKey: LWJVZWZTLOCMMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl(2-phenylethyl)amino]-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[methyl(2-phenylethyl)amino]-N-[3-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• 别名: 3-[methyl(2-phenylethyl)amino]-N-[3-(methylthio)phenyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.189308
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2626266
• LogD (pH = 7.4): 2.867939
• Log P: 4.450323
• 摩尔折射率: 116.7479 cm^3
• 极化性: 44.453014 Å^3
• 极化表面积: 35.58 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: 4.38
• LOG S: -4.76
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5