4-{1-[(3,5-dichloro-2-methoxyphenyl)methyl]piperidin-4-yl}-5-methylpyrimidine

• ChemBase编号: 728211
• 分子式: C18H21Cl2N3O
• 平均质量: 366.28484
• 单一同位素质量: 365.10616767
• SMILES: c1(c(c(cc(c1)Cl)Cl)OC)CN1CCC(c2ncncc2C)CC1
• Canonical SMILES: COc1c(CN2CCC(CC2)c2ncncc2C)cc(cc1Cl)Cl
• InChI: InChI=1S/C18H21Cl2N3O/c1-12-9-21-11-22-17(12)13-3-5-23(6-4-13)10-14-7-15(19)8-16(20)18(14)24-2/h7-9,11,13H,3-6,10H2,1-2H3
• InChIKey: GLADYLXGTSSPRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3,5-dichloro-2-methoxyphenyl)methyl]piperidin-4-yl}-5-methylpyrimidine
• IUPAC传统名: 4-{1-[(3,5-dichloro-2-methoxyphenyl)methyl]piperidin-4-yl}-5-methylpyrimidine
• 别名: 4-[1-(3,5-dichloro-2-methoxybenzyl)piperidin-4-yl]-5-methylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4839702
• LogD (pH = 7.4): 3.8212557
• Log P: 3.956044
• 摩尔折射率: 98.7667 cm^3
• 极化性: 37.944183 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: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.35
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4