3-[(1-cyclopentanecarbonylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide

• ChemBase编号: 457346
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: N1(C(=O)C2CCCC2)CCC(Oc2cc(C(=O)NCCN(C)C)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C1CCCC1)C(=O)NCCN(C)C
• InChI: InChI=1S/C23H35N3O4/c1-25(2)15-12-24-22(27)18-8-9-20(29-3)21(16-18)30-19-10-13-26(14-11-19)23(28)17-6-4-5-7-17/h8-9,16-17,19H,4-7,10-15H2,1-3H3,(H,24,27)
• InChIKey: JRUWEMZMUZIUNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopentanecarbonylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide
• IUPAC传统名: 3-[(1-cyclopentanecarbonylpiperidin-4-yl)oxy]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide
• 别名: 3-{[1-(cyclopentylcarbonyl)-4-piperidinyl]oxy}-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.692813
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2142816
• LogD (pH = 7.4): 0.53429574
• Log P: 1.6734982
• 摩尔折射率: 117.3021 cm^3
• 极化性: 45.266052 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.26
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6