5-(4-fluorophenyl)-4-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-2-methylpyrimidine

• ChemBase编号: 468815
• 分子式: C25H26FN3O3
• 平均质量: 435.4906432
• 单一同位素质量: 435.19581993
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(Cc2cc3c(c(c2)OC)OCO3)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)c2nc(C)ncc2c2ccc(cc2)F)cc2c1OCO2
• InChI: InChI=1S/C25H26FN3O3/c1-16-27-12-21(18-5-7-20(26)8-6-18)24(28-16)19-4-3-9-29(14-19)13-17-10-22(30-2)25-23(11-17)31-15-32-25/h5-8,10-12,19H,3-4,9,13-15H2,1-2H3
• InChIKey: PNHVSZYFJPSUOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-4-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-2-methylpyrimidine
• IUPAC传统名: 5-(4-fluorophenyl)-4-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}-2-methylpyrimidine
• 别名: 5-(4-fluorophenyl)-4-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-piperidinyl}-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6212131
• LogD (pH = 7.4): 3.4132016
• Log P: 4.346356
• 摩尔折射率: 119.7058 cm^3
• 极化性: 47.240524 Å^3
• 极化表面积: 56.71 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: 6
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.38
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 4