2-[4-(4-chlorophenoxy)piperidin-1-yl]-N-cyclopropylpyridine-4-carboxamide

• ChemBase编号: 827296
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)CCC(CC1)Oc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)OC1CCN(CC1)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C20H22ClN3O2/c21-15-1-5-17(6-2-15)26-18-8-11-24(12-9-18)19-13-14(7-10-22-19)20(25)23-16-3-4-16/h1-2,5-7,10,13,16,18H,3-4,8-9,11-12H2,(H,23,25)
• InChIKey: OQGHSNLKYAULNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-chlorophenoxy)piperidin-1-yl]-N-cyclopropylpyridine-4-carboxamide
• IUPAC传统名: 2-[4-(4-chlorophenoxy)piperidin-1-yl]-N-cyclopropylpyridine-4-carboxamide
• 别名: 2-[4-(4-chlorophenoxy)-1-piperidinyl]-N-cyclopropylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.412778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1937537
• LogD (pH = 7.4): 3.2533915
• Log P: 3.2542117
• 摩尔折射率: 102.6185 cm^3
• 极化性: 38.82069 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.95
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5