4-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-phenyl-2-(pyridin-4-yl)pyrimidine

• ChemBase编号: 477364
• 分子式: C28H26N4O2
• 平均质量: 450.53164
• 单一同位素质量: 450.20557609
• SMILES: n1c(c(cnc1c1ccncc1)c1ccccc1)C1CN(Cc2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: c1ccc(cc1)c1cnc(nc1C1CCCN(C1)Cc1ccc2c(c1)OCO2)c1ccncc1
• InChI: InChI=1S/C28H26N4O2/c1-2-5-21(6-3-1)24-16-30-28(22-10-12-29-13-11-22)31-27(24)23-7-4-14-32(18-23)17-20-8-9-25-26(15-20)34-19-33-25/h1-3,5-6,8-13,15-16,23H,4,7,14,17-19H2
• InChIKey: VKAMDNMSJQALFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-phenyl-2-(pyridin-4-yl)pyrimidine
• IUPAC传统名: 4-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-3-yl]-5-phenyl-2-(pyridin-4-yl)pyrimidine
• 别名: 4-[1-(1,3-benzodioxol-5-ylmethyl)-3-piperidinyl]-5-phenyl-2-(4-pyridinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.835757
• LogD (pH = 7.4): 3.5488656
• Log P: 5.005042
• 摩尔折射率: 141.656 cm^3
• 极化性: 52.749195 Å^3
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.13
• LOG S: -4.6
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5