4-{3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine

• ChemBase编号: 821436
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C21H27N3O2/c1-15-13-20(23-16(2)22-15)21(25)24-12-4-5-18(14-24)7-6-17-8-10-19(26-3)11-9-17/h8-11,13,18H,4-7,12,14H2,1-3H3
• InChIKey: DRLKLXGWEQSGOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine
• IUPAC传统名: 4-{3-[2-(4-methoxyphenyl)ethyl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine
• 别名: 4-({3-[2-(4-methoxyphenyl)ethyl]-1-piperidinyl}carbonyl)-2,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3690603
• LogD (pH = 7.4): 3.3691638
• Log P: 3.369165
• 摩尔折射率: 102.8118 cm^3
• 极化性: 39.103348 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.37
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4