2-methyl-4-{3-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 744709
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: C(=O)(N1CCN(C2CCN(CC2)C)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H35N3O2/c1-22(2,27)10-7-18-5-4-6-19(17-18)21(26)25-15-13-24(14-16-25)20-8-11-23(3)12-9-20/h4-6,17,20,27H,7-16H2,1-3H3
• InChIKey: WVMHMUILIDHQLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[4-(1-methyl-4-piperidinyl)-1-piperazinyl]carbonyl}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): -2.0612564
• LogD (pH = 7.4): 0.08115978
• Log P: 1.8081957
• 摩尔折射率: 111.6599 cm^3
• 极化性: 42.922844 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: 1.3
• LOG S: -3.03
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5