4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(2-methoxyethyl)-N-methylpyrimidin-2-amine

• ChemBase编号: 491060
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(nc(C2(c3c(Cl)cccc3)CCNCC2)ccn1)N(CCOC)C
• Canonical SMILES: COCCN(c1nccc(n1)C1(CCNCC1)c1ccccc1Cl)C
• InChI: InChI=1S/C19H25ClN4O/c1-24(13-14-25-2)18-22-10-7-17(23-18)19(8-11-21-12-9-19)15-5-3-4-6-16(15)20/h3-7,10,21H,8-9,11-14H2,1-2H3
• InChIKey: KXAHSRRYLFSPGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(2-methoxyethyl)-N-methylpyrimidin-2-amine
• IUPAC传统名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-N-(2-methoxyethyl)-N-methylpyrimidin-2-amine
• 别名: 4-[4-(2-chlorophenyl)-4-piperidinyl]-N-(2-methoxyethyl)-N-methyl-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10510778
• LogD (pH = 7.4): 0.9094831
• Log P: 3.3184009
• 摩尔折射率: 113.0587 cm^3
• 极化性: 39.119183 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.57
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6