N-[2-(2-chlorophenoxy)ethyl]-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 598577
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: N1(CC(C(=O)NCCOc2c(Cl)cccc2)CCC1)c1ncccc1
• Canonical SMILES: O=C(C1CCCN(C1)c1ccccn1)NCCOc1ccccc1Cl
• InChI: InChI=1S/C19H22ClN3O2/c20-16-7-1-2-8-17(16)25-13-11-22-19(24)15-6-5-12-23(14-15)18-9-3-4-10-21-18/h1-4,7-10,15H,5-6,11-14H2,(H,22,24)
• InChIKey: FRUXURHFURUPRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenoxy)ethyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenoxy)ethyl]-1-(pyridin-2-yl)piperidine-3-carboxamide
• 别名: N-[2-(2-chlorophenoxy)ethyl]-1-pyridin-2-ylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.688458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.472199
• LogD (pH = 7.4): 3.308237
• Log P: 3.3519206
• 摩尔折射率: 98.947 cm^3
• 极化性: 37.945576 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.01
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6