2-[1-(2-phenylethyl)-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 780986
• 分子式: C24H35N3OS
• 平均质量: 413.6192
• 单一同位素质量: 413.25008376
• SMILES: N1(C(CN(Cc2sc(cc2)CN2CCCC2)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C24H35N3OS/c28-17-11-22-18-26(15-16-27(22)14-10-21-6-2-1-3-7-21)20-24-9-8-23(29-24)19-25-12-4-5-13-25/h1-3,6-9,22,28H,4-5,10-20H2
• InChIKey: YFRAIIGONILSGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-phenylethyl)-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2-phenylethyl)-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl]ethanol
• 别名: 2-(1-(2-phenylethyl)-4-{[5-(1-pyrrolidinylmethyl)-2-thienyl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2488437
• LogD (pH = 7.4): 1.0860317
• Log P: 3.5970364
• 摩尔折射率: 123.604 cm^3
• 极化性: 48.032894 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.21
• LOG S: -1.78
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 9