2-methyl-4-[4-({4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}methyl)phenyl]butan-2-ol

• ChemBase编号: 692219
• 分子式: C23H39N3O
• 平均质量: 373.57526
• 单一同位素质量: 373.30931288
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)CCC(CN2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCN(CC1)CC1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H39N3O/c1-23(2,27)11-8-20-4-6-21(7-5-20)18-25-12-9-22(10-13-25)19-26-16-14-24(3)15-17-26/h4-7,22,27H,8-19H2,1-3H3
• InChIKey: OIXNVWPMVXQXPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}methyl)phenyl]butan-2-ol
• IUPAC传统名: 2-methyl-4-[4-({4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}methyl)phenyl]butan-2-ol
• 别名: 2-methyl-4-[4-({4-[(4-methyl-1-piperazinyl)methyl]-1-piperidinyl}methyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4416726
• LogD (pH = 7.4): -0.42377368
• Log P: 2.912201
• 摩尔折射率: 116.1488 cm^3
• 极化性: 45.338345 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -2.67
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 7