N-[3-(4-methoxyphenyl)propyl]-6-[4-(methylamino)piperidin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 547896
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(c2ncc(C(=O)NCCCc3ccc(cc3)OC)cc2)CCC(CC1)NC
• Canonical SMILES: CNC1CCN(CC1)c1ccc(cn1)C(=O)NCCCc1ccc(cc1)OC
• InChI: InChI=1S/C22H30N4O2/c1-23-19-11-14-26(15-12-19)21-10-7-18(16-25-21)22(27)24-13-3-4-17-5-8-20(28-2)9-6-17/h5-10,16,19,23H,3-4,11-15H2,1-2H3,(H,24,27)
• InChIKey: MAVNIKOQIDUPMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-methoxyphenyl)propyl]-6-[4-(methylamino)piperidin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-methoxyphenyl)propyl]-6-[4-(methylamino)piperidin-1-yl]pyridine-3-carboxamide
• 别名: N-[3-(4-methoxyphenyl)propyl]-6-[4-(methylamino)piperidin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.615922
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.84421086
• LogD (pH = 7.4): -0.28299442
• Log P: 2.476181
• 摩尔折射率: 113.2065 cm^3
• 极化性: 42.884266 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 2.81
• LOG S: -4.39
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8