N-methyl-2-[(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}phenyl)formamido]acetamide

• ChemBase编号: 775718
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: C(=O)(NCC(=O)NC)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: CNC(=O)CNC(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H29N3O3/c1-24-22(27)17-25-23(28)19-7-9-20(10-8-19)29-21-12-15-26(16-13-21)14-11-18-5-3-2-4-6-18/h2-10,21H,11-17H2,1H3,(H,24,27)(H,25,28)
• InChIKey: MMEAKZUTGVTMCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}phenyl)formamido]acetamide
• IUPAC传统名: N-methyl-2-[(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}phenyl)formamido]acetamide
• 别名: N-[2-(methylamino)-2-oxoethyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.632755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2893871
• LogD (pH = 7.4): 0.37034518
• Log P: 1.8245481
• 摩尔折射率: 114.1185 cm^3
• 极化性: 43.773697 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.54
• LOG S: -4.25
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8