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

• ChemBase编号: 391501
• 分子式: C21H34N2O
• 平均质量: 330.50746
• 单一同位素质量: 330.26711372
• SMILES: C1(N2C(C)CCCC2)CN(C1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC1CCCCN1C1CN(C1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H34N2O/c1-17-6-4-5-13-23(17)20-15-22(16-20)14-19-9-7-18(8-10-19)11-12-21(2,3)24/h7-10,17,20,24H,4-6,11-16H2,1-3H3
• InChIKey: HSUIMLYYFZOJEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(4-{[3-(2-methylpiperidin-1-yl)azetidin-1-yl]methyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-(4-{[3-(2-methyl-1-piperidinyl)-1-azetidinyl]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): 0.5514741
• LogD (pH = 7.4): 2.1470184
• Log P: 3.7515023
• 摩尔折射率: 102.1107 cm^3
• 极化性: 40.12499 Å^3
• 极化表面积: 26.71 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: 2.7
• LOG S: -2.91
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6