2-cyclopropyl-4-methyl-5-(3-methyl-3-phenylpiperidine-1-carbonyl)pyrimidine

• ChemBase编号: 592968
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: C(=O)(c1c(nc(nc1)C1CC1)C)N1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C21H25N3O/c1-15-18(13-22-19(23-15)16-9-10-16)20(25)24-12-6-11-21(2,14-24)17-7-4-3-5-8-17/h3-5,7-8,13,16H,6,9-12,14H2,1-2H3
• InChIKey: AWHNJKDOZBHNAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-4-methyl-5-(3-methyl-3-phenylpiperidine-1-carbonyl)pyrimidine
• IUPAC传统名: 2-cyclopropyl-4-methyl-5-(3-methyl-3-phenylpiperidine-1-carbonyl)pyrimidine
• 别名: 2-cyclopropyl-4-methyl-5-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4869132
• LogD (pH = 7.4): 3.487007
• Log P: 3.487008
• 摩尔折射率: 99.3159 cm^3
• 极化性: 37.771763 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -5.08
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3