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

• ChemBase编号: 553513
• 分子式: C25H37N3O2S
• 平均质量: 443.64518
• 单一同位素质量: 443.26064844
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(Cc2sc(cc2)CN2CCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C25H37N3O2S/c1-2-30-25-8-4-3-7-21(25)17-28-15-14-27(18-22(28)11-16-29)20-24-10-9-23(31-24)19-26-12-5-6-13-26/h3-4,7-10,22,29H,2,5-6,11-20H2,1H3
• InChIKey: TWTJKJGWHMXWCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.803106
• LogD (pH = 7.4): 1.439042
• Log P: 3.5075119
• 摩尔折射率: 130.0608 cm^3
• 极化性: 50.61349 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.34
• LOG S: -1.05
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8