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

• ChemBase编号: 743611
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCN(CC)CC)cc1)C1CC1
• Canonical SMILES: CCN(CCNC(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)CC
• InChI: InChI=1S/C22H33N3O3/c1-3-24(4-2)16-13-23-21(26)17-7-9-19(10-8-17)28-20-11-14-25(15-12-20)22(27)18-5-6-18/h7-10,18,20H,3-6,11-16H2,1-2H3,(H,23,26)
• InChIKey: KSBIEPIXZCCUBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.046647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5657858
• LogD (pH = 7.4): 0.0075549986
• Log P: 1.655648
• 摩尔折射率: 111.1341 cm^3
• 极化性: 42.73781 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.51
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6