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

• ChemBase编号: 589184
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(c2cc(C(=O)NC3CC3)ccn2)CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)c1nccc(c1)C(=O)NC1CC1
• InChI: InChI=1S/C21H25N3O3/c1-26-17-4-6-18(7-5-17)27-19-9-12-24(13-10-19)20-14-15(8-11-22-20)21(25)23-16-2-3-16/h4-8,11,14,16,19H,2-3,9-10,12-13H2,1H3,(H,23,25)
• InChIKey: XHFAXSOEWDJHND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.412778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4320378
• LogD (pH = 7.4): 2.4916756
• Log P: 2.4924955
• 摩尔折射率: 104.2769 cm^3
• 极化性: 39.47056 Å^3
• 极化表面积: 63.69 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: 1
• Log P: 0.5
• LOG S: -2.31
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6