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

• ChemBase编号: 772919
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CN(C2CCN(C(=O)C)CC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1C)C)OC)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C23H37N3O3/c1-17-18(2)23(29-4)6-5-20(17)15-25-12-13-26(16-22(25)9-14-27)21-7-10-24(11-8-21)19(3)28/h5-6,21-22,27H,7-16H2,1-4H3
• InChIKey: DDPOOZBABWBROU-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]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(2-hydroxyethyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 2-[4-(1-acetyl-4-piperidinyl)-1-(4-methoxy-2,3-dimethylbenzyl)-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): -1.738329
• LogD (pH = 7.4): -0.04246756
• Log P: 1.3142589
• 摩尔折射率: 117.7466 cm^3
• 极化性: 45.577477 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: 1.32
• LOG S: -0.95
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5