1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-(3-fluoro-4-methoxybenzoyl)piperidine

• ChemBase编号: 480774
• 分子式: C18H21ClFN3O2
• 平均质量: 365.8296432
• 单一同位素质量: 365.13063283
• SMILES: n1n(cc(c1)Cl)CCN1CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)CCn1ncc(c1)Cl
• InChI: InChI=1S/C18H21ClFN3O2/c1-25-17-5-4-13(9-16(17)20)18(24)14-3-2-6-22(11-14)7-8-23-12-15(19)10-21-23/h4-5,9-10,12,14H,2-3,6-8,11H2,1H3
• InChIKey: YDHHLIFYMCZRTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-(3-fluoro-4-methoxybenzoyl)piperidine
• IUPAC传统名: 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(3-fluoro-4-methoxybenzoyl)piperidine
• 别名: {1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]piperidin-3-yl}(3-fluoro-4-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.458317
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2756456
• LogD (pH = 7.4): 2.7737894
• Log P: 2.9920828
• 摩尔折射率: 106.5099 cm^3
• 极化性: 36.364964 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.92
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6