2-(4-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 506214
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: N1(C(CN(Cc2cc(CN3CCCC3)c(cc2)OC)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1ccc(c(c1)CN1CCCC1)OC
• InChI: InChI=1S/C24H39N3O2/c1-20(2)8-12-27-14-13-26(19-23(27)9-15-28)17-21-6-7-24(29-3)22(16-21)18-25-10-4-5-11-25/h6-8,16,23,28H,4-5,9-15,17-19H2,1-3H3
• InChIKey: CEWHUGYKKRLBDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1-(3-methylbut-2-en-1-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-[4-methoxy-3-(1-pyrrolidinylmethyl)benzyl]-1-(3-methyl-2-buten-1-yl)-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): -2.9128768
• LogD (pH = 7.4): 0.5723229
• Log P: 2.742156
• 摩尔折射率: 123.1438 cm^3
• 极化性: 47.670628 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: 4.08
• LOG S: -0.93
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8