3-{1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 368505
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c(nccc1)N)CN1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1cccnc1N
• InChI: InChI=1S/C22H30N4O2/c1-16-13-19(28-2)8-9-20(16)25-21(27)10-7-17-5-4-12-26(14-17)15-18-6-3-11-24-22(18)23/h3,6,8-9,11,13,17H,4-5,7,10,12,14-15H2,1-2H3,(H2,23,24)(H,25,27)
• InChIKey: NMAITBKYLCMRAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-{1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22633365
• LogD (pH = 7.4): 2.0340269
• Log P: 3.0367882
• 摩尔折射率: 114.7204 cm^3
• 极化性: 43.01196 Å^3
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.61
• LOG S: -4.22
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7