4-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]-2,6-dimethylpyrimidine

• ChemBase编号: 459361
• 分子式: C20H22ClN3O2
• 平均质量: 371.86058
• 单一同位素质量: 371.14005464
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C20H22ClN3O2/c1-12-9-16(21)6-7-17(12)19(25)15-5-4-8-24(11-15)20(26)18-10-13(2)22-14(3)23-18/h6-7,9-10,15H,4-5,8,11H2,1-3H3
• InChIKey: UIDKFHRXPDGQPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]-2,6-dimethylpyrimidine
• IUPAC传统名: 4-[3-(4-chloro-2-methylbenzoyl)piperidine-1-carbonyl]-2,6-dimethylpyrimidine
• 别名: (4-chloro-2-methylphenyl){1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.451637
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2906976
• LogD (pH = 7.4): 3.2908006
• Log P: 3.290802
• 摩尔折射率: 102.329 cm^3
• 极化性: 38.529057 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.87
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3