2,4-dimethyl-6-[3-(naphthalene-1-carbonyl)piperidine-1-carbonyl]pyrimidine

• ChemBase编号: 393824
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C23H23N3O2/c1-15-13-21(25-16(2)24-15)23(28)26-12-6-9-18(14-26)22(27)20-11-5-8-17-7-3-4-10-19(17)20/h3-5,7-8,10-11,13,18H,6,9,12,14H2,1-2H3
• InChIKey: CBQZSDNYCVJPGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-6-[3-(naphthalene-1-carbonyl)piperidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2,4-dimethyl-6-[3-(naphthalene-1-carbonyl)piperidine-1-carbonyl]pyrimidine
• 别名: {1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}(1-naphthyl)methanone

理论计算性质

JChem

• Acid pKa: 16.175903
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2275724
• LogD (pH = 7.4): 3.2276754
• Log P: 3.2276769
• 摩尔折射率: 108.9332 cm^3
• 极化性: 42.390537 Å^3
• 极化表面积: 63.16 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: 3.07
• LOG S: -4.76
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3