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

• ChemBase编号: 614638
• 分子式: C23H38N2O
• 平均质量: 358.56062
• 单一同位素质量: 358.29841385
• SMILES: N1(Cc2ccc(CCC(O)(C)C)cc2)CCC(CCN2CCCC2)CC1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCC(CC1)CCN1CCCC1)(O)C
• InChI: InChI=1S/C23H38N2O/c1-23(2,26)13-9-20-5-7-22(8-6-20)19-25-17-11-21(12-18-25)10-16-24-14-3-4-15-24/h5-8,21,26H,3-4,9-19H2,1-2H3
• InChIKey: CSDLECXTQSCZQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.812042
• LogD (pH = 7.4): -0.44132283
• Log P: 3.8374937
• 摩尔折射率: 112.3177 cm^3
• 极化性: 43.817307 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.61
• LOG S: -3.89
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 8