N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(propan-2-yl)pyrimidin-4-yl]piperidin-3-amine

• ChemBase编号: 482319
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)c(C(C)C)cncn1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)c2ncncc2C(C)C)C)ccc1OC
• InChI: InChI=1S/C23H34N4O2/c1-17(2)20-14-24-16-25-23(20)27-11-6-7-19(15-27)26(3)12-10-18-8-9-21(28-4)22(13-18)29-5/h8-9,13-14,16-17,19H,6-7,10-12,15H2,1-5H3
• InChIKey: HPQBXZYXFLVIFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(propan-2-yl)pyrimidin-4-yl]piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5-isopropylpyrimidin-4-yl)-N-methylpiperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5-isopropyl-4-pyrimidinyl)-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.71152014
• LogD (pH = 7.4): 2.1908605
• Log P: 4.179247
• 摩尔折射率: 119.1795 cm^3
• 极化性: 45.20558 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.02
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 8