2-cyclopropyl-5-(3,3-diphenylpiperidine-1-carbonyl)pyrimidine

• ChemBase编号: 720251
• 分子式: C25H25N3O
• 平均质量: 383.4855
• 单一同位素质量: 383.19976244
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H25N3O/c29-24(20-16-26-23(27-17-20)19-12-13-19)28-15-7-14-25(18-28,21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,16-17,19H,7,12-15,18H2
• InChIKey: HWKSNYQXHIZPGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-5-(3,3-diphenylpiperidine-1-carbonyl)pyrimidine
• IUPAC传统名: 2-cyclopropyl-5-(3,3-diphenylpiperidine-1-carbonyl)pyrimidine
• 别名: 2-cyclopropyl-5-[(3,3-diphenylpiperidin-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): 4.443421
• LogD (pH = 7.4): 4.4434276
• Log P: 4.4434276
• 摩尔折射率: 125.3138 cm^3
• 极化性: 43.77127 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: 3.11
• LOG S: -5.56
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4