2-methyl-5-(3-methylphenyl)-4-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]pyrimidine

• ChemBase编号: 345474
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: N1(C(=O)C2CCN(CC2)C)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)C(=O)N1CCCC(C1)c1nc(C)ncc1c1cccc(c1)C
• InChI: InChI=1S/C24H32N4O/c1-17-6-4-7-20(14-17)22-15-25-18(2)26-23(22)21-8-5-11-28(16-21)24(29)19-9-12-27(3)13-10-19/h4,6-7,14-15,19,21H,5,8-13,16H2,1-3H3
• InChIKey: XMJFIERHDIVDJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-methylphenyl)-4-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]pyrimidine
• IUPAC传统名: 2-methyl-5-(3-methylphenyl)-4-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]pyrimidine
• 别名: 2-methyl-5-(3-methylphenyl)-4-{1-[(1-methyl-4-piperidinyl)carbonyl]-3-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0892352
• LogD (pH = 7.4): 1.8147724
• Log P: 3.219599
• 摩尔折射率: 117.6854 cm^3
• 极化性: 46.427555 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -4.1
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3