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

• ChemBase编号: 616269
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(CC(N(Cc2cc(OC)ccc2)CC1)CCO)C1CCN(C(=O)C)CC1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H33N3O3/c1-17(26)22-9-6-19(7-10-22)24-12-11-23(20(16-24)8-13-25)15-18-4-3-5-21(14-18)27-2/h3-5,14,19-20,25H,6-13,15-16H2,1-2H3
• InChIKey: MEQSCBWLMRAISM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 2-[4-(1-acetyl-4-piperidinyl)-1-(3-methoxybenzyl)-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): -2.673855
• LogD (pH = 7.4): -0.9437282
• Log P: 0.28741616
• 摩尔折射率: 107.6642 cm^3
• 极化性: 42.047546 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: 0.42
• LOG S: -0.3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5