N-(2-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}pyridin-3-yl)cyclopropanecarboxamide

• ChemBase编号: 762739
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(Nc1c(c2cc(cc(c2)CCC2NCCCC2)O)nccc1)C1CC1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ncccc1NC(=O)C1CC1
• InChI: InChI=1S/C22H27N3O2/c26-19-13-15(6-9-18-4-1-2-10-23-18)12-17(14-19)21-20(5-3-11-24-21)25-22(27)16-7-8-16/h3,5,11-14,16,18,23,26H,1-2,4,6-10H2,(H,25,27)
• InChIKey: MYYOWVUIHKCBBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}pyridin-3-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}pyridin-3-yl)cyclopropanecarboxamide
• 别名: N-{2-[3-hydroxy-5-(2-piperidin-2-ylethyl)phenyl]pyridin-3-yl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.551207
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.4681678
• LogD (pH = 7.4): 1.0611807
• Log P: 2.8497536
• 摩尔折射率: 107.3246 cm^3
• 极化性: 42.450497 Å^3
• 极化表面积: 74.25 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: 4
• 质子供体: 3
• Log P: 2.19
• LOG S: -3.15
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6