4-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine

• ChemBase编号: 584028
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: N1(c2cc(ncn2)COC)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: COCc1ncnc(c1)N1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C19H22ClN3O2/c1-13-8-15(20)5-6-17(13)19(24)14-4-3-7-23(10-14)18-9-16(11-25-2)21-12-22-18/h5-6,8-9,12,14H,3-4,7,10-11H2,1-2H3
• InChIKey: LRVBZNLVAXNXRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine
• IUPAC传统名: 4-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine
• 别名: (4-chloro-2-methylphenyl){1-[6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 16.328161
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7900257
• LogD (pH = 7.4): 3.8099484
• Log P: 3.8102088
• 摩尔折射率: 100.4003 cm^3
• 极化性: 37.656822 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.24
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5