2-[4-(hydroxymethyl)phenyl]-1-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 320837
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCC(CC1)C(N1CCN(CC1)C)C
• InChI: InChI=1S/C21H33N3O2/c1-17(23-13-11-22(2)12-14-23)20-7-9-24(10-8-20)21(26)15-18-3-5-19(16-25)6-4-18/h3-6,17,20,25H,7-16H2,1-2H3
• InChIKey: ZNBCIUYGNRBEKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-1-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[4-(hydroxymethyl)phenyl]-1-{4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: [4-(2-{4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}-2-oxoethyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0994744
• LogD (pH = 7.4): -0.68505335
• Log P: 1.2351553
• 摩尔折射率: 106.5351 cm^3
• 极化性: 41.370842 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.28
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5