N-(2-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-2-methylpropanamide

• ChemBase编号: 459244
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CNC(=O)C(C)C)CC(CCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCN(C1)C(=O)CNC(=O)C(C)C
• InChI: InChI=1S/C20H30N2O3/c1-15(2)20(24)21-13-19(23)22-11-5-7-17(14-22)10-9-16-6-4-8-18(12-16)25-3/h4,6,8,12,15,17H,5,7,9-11,13-14H2,1-3H3,(H,21,24)
• InChIKey: CORPVXCAKICITH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-2-methylpropanamide
• IUPAC传统名: N-(2-{3-[2-(3-methoxyphenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-2-methylpropanamide
• 别名: N-(2-{3-[2-(3-methoxyphenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-2-methylpropanamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.195932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6359117
• LogD (pH = 7.4): 2.635911
• Log P: 2.6359117
• 摩尔折射率: 98.638 cm^3
• 极化性: 38.397594 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.51
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7