2-cyclopropyl-5-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]pyrimidine

• ChemBase编号: 336186
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C21H23N3O3/c1-27-18-6-2-4-15(10-18)19(25)16-5-3-9-24(13-16)21(26)17-11-22-20(23-12-17)14-7-8-14/h2,4,6,10-12,14,16H,3,5,7-9,13H2,1H3
• InChIKey: UWDLSODOFPDVPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]pyrimidine
• IUPAC传统名: 2-cyclopropyl-5-[3-(3-methoxybenzoyl)piperidine-1-carbonyl]pyrimidine
• 别名: {1-[(2-cyclopropylpyrimidin-5-yl)carbonyl]piperidin-3-yl}(3-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.245073
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1580722
• LogD (pH = 7.4): 2.158079
• Log P: 2.158079
• 摩尔折射率: 102.1259 cm^3
• 极化性: 38.59116 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.87
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5