5-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine

• ChemBase编号: 487862
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(N1C(c2cc(OC)ccc2)CCCC1)c1c(nc(nc1)N(C)C)C
• Canonical SMILES: COc1cccc(c1)C1CCCCN1C(=O)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C20H26N4O2/c1-14-17(13-21-20(22-14)23(2)3)19(25)24-11-6-5-10-18(24)15-8-7-9-16(12-15)26-4/h7-9,12-13,18H,5-6,10-11H2,1-4H3
• InChIKey: CSGARRMDLVMIAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• IUPAC传统名: 5-[2-(3-methoxyphenyl)piperidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
• 别名: 5-{[2-(3-methoxyphenyl)-1-piperidinyl]carbonyl}-N,N,4-trimethyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.741899
• LogD (pH = 7.4): 2.7428508
• Log P: 2.742863
• 摩尔折射率: 103.4482 cm^3
• 极化性: 38.550076 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.15
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4