1-(3-{[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 601340
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(C(CN(Cc2cc(C(=O)C)ccc2)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C23H30N2O3/c1-18(27)21-7-3-5-19(13-21)15-24-10-11-25(22(17-24)9-12-26)16-20-6-4-8-23(14-20)28-2/h3-8,13-14,22,26H,9-12,15-17H2,1-2H3
• InChIKey: URBCBWWOALFQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[3-(2-hydroxyethyl)-4-(3-methoxybenzyl)-1-piperazinyl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.684581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46983182
• LogD (pH = 7.4): 2.0394952
• Log P: 2.3158364
• 摩尔折射率: 112.9573 cm^3
• 极化性: 43.852814 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: 3.13
• LOG S: -0.91
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7