1-(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)piperidine-3-carboxamide

• ChemBase编号: 501213
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(C(=O)c2ccc(OC3CCN(CC3)CCc3ccccc3)cc2)CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C26H33N3O3/c27-25(30)22-7-4-15-29(19-22)26(31)21-8-10-23(11-9-21)32-24-13-17-28(18-14-24)16-12-20-5-2-1-3-6-20/h1-3,5-6,8-11,22,24H,4,7,12-19H2,(H2,27,30)
• InChIKey: KTDSTSAGQOOCJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzoyl)piperidine-3-carboxamide
• 别名: 1-(4-{[1-(2-phenylethyl)-4-piperidinyl]oxy}benzoyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.702383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5380606
• LogD (pH = 7.4): 1.1218529
• Log P: 2.575583
• 摩尔折射率: 126.2618 cm^3
• 极化性: 48.570156 Å^3
• 极化表面积: 75.87 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.8
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 7