2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 575011
• 分子式: C25H37N3O2S
• 平均质量: 443.64518
• 单一同位素质量: 443.26064844
• SMILES: N1(C(CN(Cc2sc(cc2)CN2CCCC2)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C25H37N3O2S/c1-20-15-21(5-8-25(20)30-2)16-28-13-12-27(17-22(28)9-14-29)19-24-7-6-23(31-24)18-26-10-3-4-11-26/h5-8,15,22,29H,3-4,9-14,16-19H2,1-2H3
• InChIKey: IJNMQTVMEAXFOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(4-methoxy-3-methylbenzyl)-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): -1.8426316
• LogD (pH = 7.4): 1.4532773
• Log P: 3.6641252
• 摩尔折射率: 130.3534 cm^3
• 极化性: 50.536343 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 4.31
• LOG S: -1.64
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8