4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

• ChemBase编号: 359085
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCC2N(CCC2)C)cc1)C1CC1
• Canonical SMILES: CN1CCCC1CCNC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H33N3O3/c1-25-14-2-3-19(25)10-13-24-22(27)17-6-8-20(9-7-17)29-21-11-15-26(16-12-21)23(28)18-4-5-18/h6-9,18-19,21H,2-5,10-16H2,1H3,(H,24,27)
• InChIKey: KCQIBVCCGHXMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
• IUPAC传统名: 4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
• 别名: 4-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.063545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8701257
• LogD (pH = 7.4): -0.46609473
• Log P: 1.4675564
• 摩尔折射率: 113.7135 cm^3
• 极化性: 43.851826 Å^3
• 极化表面积: 61.88 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: 1.32
• LOG S: -3.88
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7