N-[3-(4-methoxyphenyl)propyl]-6-[(1-methylpiperidin-4-yl)amino]pyridine-3-carboxamide

• ChemBase编号: 660108
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(C(=O)NCCCc2ccc(cc2)OC)cnc(NC2CCN(CC2)C)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)NC1CCN(CC1)C
• InChI: InChI=1S/C22H30N4O2/c1-26-14-11-19(12-15-26)25-21-10-7-18(16-24-21)22(27)23-13-3-4-17-5-8-20(28-2)9-6-17/h5-10,16,19H,3-4,11-15H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: YVHKTLMUFTZGAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.636647
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.80453706
• LogD (pH = 7.4): 0.9945293
• Log P: 2.2239633
• 摩尔折射率: 114.2664 cm^3
• 极化性: 42.884808 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: 3.69
• LOG S: -5.14
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8