N-cyclopropyl-2-[4-(2-methylphenoxy)piperidin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 792921
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCC(CC1)Oc1ccccc1C)NC1CC1
• InChI: InChI=1S/C21H25N3O2/c1-15-4-2-3-5-19(15)26-18-9-12-24(13-10-18)20-14-16(8-11-22-20)21(25)23-17-6-7-17/h2-5,8,11,14,17-18H,6-7,9-10,12-13H2,1H3,(H,23,25)
• InChIKey: WNUMYYNTBHAQPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[4-(2-methylphenoxy)piperidin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-2-[4-(2-methylphenoxy)piperidin-1-yl]pyridine-4-carboxamide
• 别名: N-cyclopropyl-2-[4-(2-methylphenoxy)-1-piperidinyl]isonicotinamide

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): 3.1031303
• LogD (pH = 7.4): 3.1627684
• Log P: 3.1635883
• 摩尔折射率: 102.8549 cm^3
• 极化性: 38.712738 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: 0.99
• LOG S: -2.61
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5