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

• ChemBase编号: 728979
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H32N2O2/c1-16-7-4-5-12-23(16)19-14-22(15-19)20(24)18-9-6-8-17(13-18)10-11-21(2,3)25/h6,8-9,13,16,19,25H,4-5,7,10-12,14-15H2,1-3H3
• InChIKey: KACMLYFVFJGRED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.74712116
• LogD (pH = 7.4): 2.4954765
• Log P: 3.1080978
• 摩尔折射率: 102.4398 cm^3
• 极化性: 39.55378 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.53
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5