1-(4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 580156
• 分子式: C23H32N2O3S
• 平均质量: 416.57678
• 单一同位素质量: 416.21336389
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(Cc2cc(sc2)C(=O)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C23H32N2O3S/c1-16-17(2)22(28-4)6-5-20(16)13-25-9-8-24(14-21(25)7-10-26)12-19-11-23(18(3)27)29-15-19/h5-6,11,15,21,26H,7-10,12-14H2,1-4H3
• InChIKey: MANPCYPOKUZIRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[3-(2-hydroxyethyl)-4-(4-methoxy-2,3-dimethylbenzyl)-1-piperazinyl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.873086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3458647
• LogD (pH = 7.4): 2.946841
• Log P: 3.2555604
• 摩尔折射率: 119.9296 cm^3
• 极化性: 46.04132 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -1.57
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7