N-(3,4-dimethoxyphenyl)-1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-amine

• ChemBase编号: 318311
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(Nc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(cc1OC)NC1CCCN(C1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C20H26N4O3/c1-13-10-17(22-14(2)21-13)20(25)24-9-5-6-16(12-24)23-15-7-8-18(26-3)19(11-15)27-4/h7-8,10-11,16,23H,5-6,9,12H2,1-4H3
• InChIKey: MGYPHISWARSGBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-amine
• 别名: N-(3,4-dimethoxyphenyl)-1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6023488
• LogD (pH = 7.4): 1.7834903
• Log P: 1.786366
• 摩尔折射率: 104.8584 cm^3
• 极化性: 39.175568 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -4.0
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 3