1-(6-cyclopropylpyrimidin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine

• ChemBase编号: 466978
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)cc(C2CC2)ncn1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)c2ncnc(c2)C2CC2)C)ccc1OC
• InChI: InChI=1S/C23H32N4O2/c1-26(12-10-17-6-9-21(28-2)22(13-17)29-3)19-5-4-11-27(15-19)23-14-20(18-7-8-18)24-16-25-23/h6,9,13-14,16,18-19H,4-5,7-8,10-12,15H2,1-3H3
• InChIKey: OTLJBFDMLQATTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-cyclopropylpyrimidin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
• IUPAC传统名: 1-(6-cyclopropylpyrimidin-4-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpiperidin-3-amine
• 别名: 1-(6-cyclopropyl-4-pyrimidinyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-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): 0.2089354
• LogD (pH = 7.4): 1.8614391
• Log P: 3.8454041
• 摩尔折射率: 116.9794 cm^3
• 极化性: 44.473717 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: 3.13
• LOG S: -3.76
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 8