N-cyclopropyl-2-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}pyridine-4-carboxamide

• ChemBase编号: 671385
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(NC1CC1)c1cc(c2cc(cc(c2)CCC2NCCCC2)O)ncc1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C22H27N3O2/c26-20-12-15(4-5-18-3-1-2-9-23-18)11-17(13-20)21-14-16(8-10-24-21)22(27)25-19-6-7-19/h8,10-14,18-19,23,26H,1-7,9H2,(H,25,27)
• InChIKey: NSUIQULGKFCYMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[3-hydroxy-5-(2-piperidin-2-ylethyl)phenyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 9.584484
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.918123E-4
• LogD (pH = 7.4): 0.5759252
• Log P: 2.3908348
• 摩尔折射率: 106.2487 cm^3
• 极化性: 42.239044 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: 2.35
• LOG S: -3.29
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 6