N-[(1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 613383
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: c1(ncc(CN2CC(CNC(=O)CCc3ccccc3)CCC2)cn1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCCC(C1)CNC(=O)CCc1ccccc1
• InChI: InChI=1S/C27H32N4O2/c1-33-25-12-10-24(11-13-25)27-29-17-23(18-30-27)20-31-15-5-8-22(19-31)16-28-26(32)14-9-21-6-3-2-4-7-21/h2-4,6-7,10-13,17-18,22H,5,8-9,14-16,19-20H2,1H3,(H,28,32)
• InChIKey: HJXJVEFSRQOXEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: N-[(1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-3-yl)methyl]-3-phenylpropanamide
• 别名: N-[(1-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-3-piperidinyl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.819648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3233755
• LogD (pH = 7.4): 3.1124473
• Log P: 3.945571
• 摩尔折射率: 142.007 cm^3
• 极化性: 51.36459 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.94
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 8