4-cyclopropyl-6-(4-methoxy-4-phenylpiperidin-1-yl)pyrimidine

• ChemBase编号: 673646
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(cc(C2CC2)ncn1)N1CCC(CC1)(c1ccccc1)OC
• Canonical SMILES: COC1(CCN(CC1)c1ncnc(c1)C1CC1)c1ccccc1
• InChI: InChI=1S/C19H23N3O/c1-23-19(16-5-3-2-4-6-16)9-11-22(12-10-19)18-13-17(15-7-8-15)20-14-21-18/h2-6,13-15H,7-12H2,1H3
• InChIKey: LNVVRNDPZOQOST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-6-(4-methoxy-4-phenylpiperidin-1-yl)pyrimidine
• IUPAC传统名: 4-cyclopropyl-6-(4-methoxy-4-phenylpiperidin-1-yl)pyrimidine
• 别名: 4-cyclopropyl-6-(4-methoxy-4-phenylpiperidin-1-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9527178
• LogD (pH = 7.4): 3.2668393
• Log P: 3.2728312
• 摩尔折射率: 92.4328 cm^3
• 极化性: 34.99452 Å^3
• 极化表面积: 38.25 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: 2.99
• LOG S: -4.58
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4