4-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 344622
• 分子式: C21H28N4
• 平均质量: 336.47382
• 单一同位素质量: 336.23139692
• SMILES: c1(cc(ncn1)C1CCN(Cc2c(C)cccc2)CC1)N1CCCC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)c1ncnc(c1)N1CCCC1
• InChI: InChI=1S/C21H28N4/c1-17-6-2-3-7-19(17)15-24-12-8-18(9-13-24)20-14-21(23-16-22-20)25-10-4-5-11-25/h2-3,6-7,14,16,18H,4-5,8-13,15H2,1H3
• InChIKey: JLZNDTXMHGJLRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-{1-[(2-methylphenyl)methyl]piperidin-4-yl}-6-(pyrrolidin-1-yl)pyrimidine
• 别名: 4-[1-(2-methylbenzyl)-4-piperidinyl]-6-(1-pyrrolidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7456087
• LogD (pH = 7.4): 2.323482
• Log P: 4.0139246
• 摩尔折射率: 104.977 cm^3
• 极化性: 39.456654 Å^3
• 极化表面积: 32.26 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: 2.75
• LOG S: -2.99
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4