1-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)azetidin-3-ol

• ChemBase编号: 484650
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2c(OC3CCN(Cc4ccncc4)CC3)ccc(c2)C)CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)c1cc(C)ccc1OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H27N3O3/c1-16-2-3-21(20(12-16)22(27)25-14-18(26)15-25)28-19-6-10-24(11-7-19)13-17-4-8-23-9-5-17/h2-5,8-9,12,18-19,26H,6-7,10-11,13-15H2,1H3
• InChIKey: RRJMQCRBPZEIJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)azetidin-3-ol
• IUPAC传统名: 1-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)azetidin-3-ol
• 别名: 1-(5-methyl-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzoyl)azetidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.754609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0837283
• LogD (pH = 7.4): 0.67871505
• Log P: 1.3587353
• 摩尔折射率: 108.3345 cm^3
• 极化性: 41.557358 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.21
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5