1-{4-[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 408415
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO)C1CCN(C(=O)C)CC1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C22H35N3O3/c1-17-14-19(4-5-22(17)28-3)15-24-11-12-25(16-21(24)8-13-26)20-6-9-23(10-7-20)18(2)27/h4-5,14,20-21,26H,6-13,15-16H2,1-3H3
• InChIKey: PFGCLTJEOMUNGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(2-hydroxyethyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 2-[4-(1-acetyl-4-piperidinyl)-1-(4-methoxy-3-methylbenzyl)-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): -2.2034714
• LogD (pH = 7.4): -0.48797837
• Log P: 0.8008376
• 摩尔折射率: 112.7054 cm^3
• 极化性: 43.8128 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -0.95
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5