1-({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)azetidin-3-ol

• ChemBase编号: 490137
• 分子式: C19H30N2O
• 平均质量: 302.4543
• 单一同位素质量: 302.23581359
• SMILES: N1(Cc2cc(c(cc2C)C)CN2CCC(CC2)C)CC(C1)O
• Canonical SMILES: CC1CCN(CC1)Cc1cc(CN2CC(C2)O)c(cc1C)C
• InChI: InChI=1S/C19H30N2O/c1-14-4-6-20(7-5-14)10-17-9-18(16(3)8-15(17)2)11-21-12-19(22)13-21/h8-9,14,19,22H,4-7,10-13H2,1-3H3
• InChIKey: ZOPAKCCZFWEYQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)azetidin-3-ol
• IUPAC传统名: 1-({2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]phenyl}methyl)azetidin-3-ol
• 别名: 1-{2,4-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]benzyl}azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.792515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2303793
• LogD (pH = 7.4): 1.111554
• Log P: 3.2184074
• 摩尔折射率: 93.9099 cm^3
• 极化性: 36.349945 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -2.81
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4