5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-2,4-dimethylpyrimidine

• ChemBase编号: 711975
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c1(C(=O)N2CCC(CC2)Oc2ccc(Cl)cc2)c(nc(nc1)C)C
• Canonical SMILES: Clc1ccc(cc1)OC1CCN(CC1)C(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C18H20ClN3O2/c1-12-17(11-20-13(2)21-12)18(23)22-9-7-16(8-10-22)24-15-5-3-14(19)4-6-15/h3-6,11,16H,7-10H2,1-2H3
• InChIKey: DGTRLXKNHYTRLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-2,4-dimethylpyrimidine
• IUPAC传统名: 5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-2,4-dimethylpyrimidine
• 别名: 5-{[4-(4-chlorophenoxy)-1-piperidinyl]carbonyl}-2,4-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2001708
• LogD (pH = 7.4): 2.200421
• Log P: 2.2004242
• 摩尔折射率: 93.599 cm^3
• 极化性: 35.537987 Å^3
• 极化表面积: 55.32 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: 2.04
• LOG S: -3.46
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3