N-[2-(2-methylphenoxy)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 545765
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(CC(C(=O)NCCOc2c(C)cccc2)CCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCOc1ccccc1C
• InChI: InChI=1S/C20H30N2O3/c1-16-5-2-3-7-19(16)25-14-10-21-20(23)17-6-4-11-22(15-17)18-8-12-24-13-9-18/h2-3,5,7,17-18H,4,6,8-15H2,1H3,(H,21,23)
• InChIKey: PWTULIQDORNCMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methylphenoxy)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-[2-(2-methylphenoxy)ethyl]-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-[2-(2-methylphenoxy)ethyl]-1-(tetrahydro-2H-pyran-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.745818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5036384
• LogD (pH = 7.4): -0.5791937
• Log P: 1.9545782
• 摩尔折射率: 99.0038 cm^3
• 极化性: 38.67994 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 3.82
• LOG S: -4.99
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6