N-[2-(methylsulfanyl)phenyl]-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide

• ChemBase编号: 530338
• 分子式: C23H30N4OS
• 平均质量: 410.5755
• 单一同位素质量: 410.2140326
• SMILES: C(=O)(N1CC(N2CCN(CC2)c2ccccc2)CCC1)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H30N4OS/c1-29-22-12-6-5-11-21(22)24-23(28)27-13-7-10-20(18-27)26-16-14-25(15-17-26)19-8-3-2-4-9-19/h2-6,8-9,11-12,20H,7,10,13-18H2,1H3,(H,24,28)
• InChIKey: MQUYBLTZAAGZPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfanyl)phenyl]-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-(methylsulfanyl)phenyl]-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
• 别名: N-[2-(methylthio)phenyl]-3-(4-phenyl-1-piperazinyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.452781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.990534
• LogD (pH = 7.4): 3.6969125
• Log P: 4.175429
• 摩尔折射率: 123.9289 cm^3
• 极化性: 46.77665 Å^3
• 极化表面积: 38.82 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: 3.27
• LOG S: -5.32
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 3