4-[4-(2-chlorophenyl)piperidin-4-yl]-2-[(1-methylpiperidin-4-yl)methyl]pyrimidine

• ChemBase编号: 658614
• 分子式: C22H29ClN4
• 平均质量: 384.94546
• 单一同位素质量: 384.20807463
• SMILES: C1(c2nc(ncc2)CC2CCN(CC2)C)(c2c(Cl)cccc2)CCNCC1
• Canonical SMILES: CN1CCC(CC1)Cc1nccc(n1)C1(CCNCC1)c1ccccc1Cl
• InChI: InChI=1S/C22H29ClN4/c1-27-14-7-17(8-15-27)16-21-25-11-6-20(26-21)22(9-12-24-13-10-22)18-4-2-3-5-19(18)23/h2-6,11,17,24H,7-10,12-16H2,1H3
• InChIKey: AUCAFBAMLPLIMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-[(1-methylpiperidin-4-yl)methyl]pyrimidine
• IUPAC传统名: 4-[4-(2-chlorophenyl)piperidin-4-yl]-2-[(1-methylpiperidin-4-yl)methyl]pyrimidine
• 别名: 4-[4-(2-chlorophenyl)-4-piperidinyl]-2-[(1-methyl-4-piperidinyl)methyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8620954
• LogD (pH = 7.4): -0.2789804
• Log P: 3.6986237
• 摩尔折射率: 122.5664 cm^3
• 极化性: 43.537228 Å^3
• 极化表面积: 41.05 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: 1
• Log P: 2.96
• LOG S: -3.53
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4