N-cyclopropyl-N-{1-[1-(2-hydroxyethyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide

• ChemBase编号: 389430
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(CC1)CCO)Cc1ccccc1)C1CC1
• Canonical SMILES: OCCN1CCC(CC1)C(N(C(=O)c1ccccn1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C24H31N3O2/c28-17-16-26-14-11-20(12-15-26)23(18-19-6-2-1-3-7-19)27(21-9-10-21)24(29)22-8-4-5-13-25-22/h1-8,13,20-21,23,28H,9-12,14-18H2
• InChIKey: UEBNYMUAFDQIBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{1-[1-(2-hydroxyethyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-{1-[1-(2-hydroxyethyl)piperidin-4-yl]-2-phenylethyl}pyridine-2-carboxamide
• 别名: N-cyclopropyl-N-{1-[1-(2-hydroxyethyl)-4-piperidinyl]-2-phenylethyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.593249
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23267625
• LogD (pH = 7.4): 1.4797947
• Log P: 2.775187
• 摩尔折射率: 115.2113 cm^3
• 极化性: 44.65263 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.68
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 8