1-(3-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 599935
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(CN(Cc2cc(C(=O)C)ccc2)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H29N3O2/c1-17-5-3-8-21(23-17)15-25-11-10-24(16-22(25)9-12-26)14-19-6-4-7-20(13-19)18(2)27/h3-8,13,22,26H,9-12,14-16H2,1-2H3
• InChIKey: JHWBPGXUJSEAHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}phenyl)ethanone
• 别名: 1-[3-({3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.68458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.029678555
• LogD (pH = 7.4): 1.3384649
• Log P: 1.4686773
• 摩尔折射率: 108.4065 cm^3
• 极化性: 42.202644 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -1.34
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7