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

• ChemBase编号: 705227
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C(=O)(C1CN(Cc2ccc(CCC(O)(C)C)cc2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H34N2O2/c1-22(2,26)12-11-18-7-9-19(10-8-18)16-23-13-5-6-20(17-23)21(25)24-14-3-4-15-24/h7-10,20,26H,3-6,11-17H2,1-2H3
• InChIKey: ONKJDNPKFOXJPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[3-(1-pyrrolidinylcarbonyl)-1-piperidinyl]methyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4045474
• LogD (pH = 7.4): 1.127992
• Log P: 2.8528996
• 摩尔折射率: 107.2141 cm^3
• 极化性: 41.61551 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.08
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6