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

• ChemBase编号: 324541
• 分子式: C28H27N3O
• 平均质量: 421.53348
• 单一同位素质量: 421.2154125
• SMILES: N1(C(=O)c2cc3c(cc2)cccc3)CC(c2c(c3cc(ccc3)C)cnc(n2)C)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)c1ccc2c(c1)cccc2)c1cccc(c1)C
• InChI: InChI=1S/C28H27N3O/c1-19-7-5-10-23(15-19)26-17-29-20(2)30-27(26)25-11-6-14-31(18-25)28(32)24-13-12-21-8-3-4-9-22(21)16-24/h3-5,7-10,12-13,15-17,25H,6,11,14,18H2,1-2H3
• InChIKey: CKRLGFHJBQIADF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.5257874
• LogD (pH = 7.4): 5.525912
• Log P: 5.5259132
• 摩尔折射率: 129.0798 cm^3
• 极化性: 51.56159 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.66
• LOG S: -7.62
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3