2-{1-[(3-methoxyphenyl)methyl]-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 328885
• 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)CN2CCCCC2)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C25H37N3O2S/c1-30-23-7-5-6-21(16-23)17-28-14-13-27(18-22(28)10-15-29)20-25-9-8-24(31-25)19-26-11-3-2-4-12-26/h5-9,16,22,29H,2-4,10-15,17-20H2,1H3
• InChIKey: CCJIRDXTKSRBMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(3-methoxybenzyl)-4-{[5-(1-piperidinylmethyl)-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): -1.7909127
• LogD (pH = 7.4): 1.5465168
• Log P: 3.5952725
• 摩尔折射率: 129.9132 cm^3
• 极化性: 50.61344 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: 4.37
• LOG S: -1.29
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8