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

• ChemBase编号: 494882
• 分子式: C19H23ClN4
• 平均质量: 342.86572
• 单一同位素质量: 342.16112444
• SMILES: C1(c2nc(ncc2)NC2CCC2)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: Clc1ccccc1C1(CCNCC1)c1ccnc(n1)NC1CCC1
• InChI: InChI=1S/C19H23ClN4/c20-16-7-2-1-6-15(16)19(9-12-21-13-10-19)17-8-11-22-18(24-17)23-14-4-3-5-14/h1-2,6-8,11,14,21H,3-5,9-10,12-13H2,(H,22,23,24)
• InChIKey: MXAJHYXPODQYOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.29423
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42610112
• LogD (pH = 7.4): 1.2308431
• Log P: 3.6402438
• 摩尔折射率: 109.5926 cm^3
• 极化性: 37.696503 Å^3
• 极化表面积: 49.84 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: 3
• 质子供体: 2
• Log P: 3.29
• LOG S: -3.5
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 4