3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide

• ChemBase编号: 439592
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C23H30N4O3/c1-16-12-21(26-17(2)25-16)23(29)27-11-5-7-18(15-27)9-10-22(28)24-14-19-6-4-8-20(13-19)30-3/h4,6,8,12-13,18H,5,7,9-11,14-15H2,1-3H3,(H,24,28)
• InChIKey: IKVFGFGCAKKNMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]-N-[(3-methoxyphenyl)methyl]propanamide
• 别名: 3-{1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}-N-(3-methoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.051527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.107455
• LogD (pH = 7.4): 2.1075585
• Log P: 2.1075597
• 摩尔折射率: 115.7137 cm^3
• 极化性: 44.080257 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -4.19
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 6