2-cyclopropyl-5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 689244
• 分子式: C20H22FN3O
• 平均质量: 339.4065832
• 单一同位素质量: 339.17469056
• SMILES: C(=O)(N1CCC(Cc2ccc(F)cc2)CC1)c1cnc(nc1)C1CC1
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)N1CCC(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H22FN3O/c21-18-5-1-14(2-6-18)11-15-7-9-24(10-8-15)20(25)17-12-22-19(23-13-17)16-3-4-16/h1-2,5-6,12-13,15-16H,3-4,7-11H2
• InChIKey: KDBQMJWVUVKMST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-cyclopropyl-5-{4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}pyrimidine
• 别名: 2-cyclopropyl-5-{[4-(4-fluorobenzyl)-1-piperidinyl]carbonyl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3463602
• LogD (pH = 7.4): 3.346367
• Log P: 3.3463671
• 摩尔折射率: 95.2207 cm^3
• 极化性: 35.597355 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.48
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4