4-cyclopropyl-6-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 438199
• 分子式: C23H31N5
• 平均质量: 377.52574
• 单一同位素质量: 377.25794602
• SMILES: c1(N2CC(N3CCN(c4c(C)cccc4)CC3)CCC2)cc(C2CC2)ncn1
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C23H31N5/c1-18-5-2-3-7-22(18)27-13-11-26(12-14-27)20-6-4-10-28(16-20)23-15-21(19-8-9-19)24-17-25-23/h2-3,5,7,15,17,19-20H,4,6,8-14,16H2,1H3
• InChIKey: JTVMLIKEEYQPJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 4-cyclopropyl-6-{3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6805832
• LogD (pH = 7.4): 3.6140292
• Log P: 4.3992734
• 摩尔折射率: 116.2752 cm^3
• 极化性: 43.54398 Å^3
• 极化表面积: 35.5 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: 0
• Log P: 3.66
• LOG S: -4.07
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4