N-[2-(2-fluorophenoxy)ethyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 347018
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: N1(C(=O)CCC(C(=O)NCCOc2c(F)cccc2)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCCOc1ccccc1F
• InChI: InChI=1S/C21H24FN3O3/c22-18-6-1-2-7-19(18)28-14-12-24-21(27)16-8-9-20(26)25(15-16)13-10-17-5-3-4-11-23-17/h1-7,11,16H,8-10,12-15H2,(H,24,27)
• InChIKey: RDYRITMBRQMWLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenoxy)ethyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenoxy)ethyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[2-(2-fluorophenoxy)ethyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.621548
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4520848
• LogD (pH = 7.4): 1.4954733
• Log P: 1.4960577
• 摩尔折射率: 101.9619 cm^3
• 极化性: 39.49601 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.73
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 8