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

• ChemBase编号: 742039
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(CC2OCCC2)CC)cc1)C1CC1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)CC1CCCO1
• InChI: InChI=1S/C23H32N2O4/c1-2-24(16-21-4-3-15-28-21)22(26)18-7-9-19(10-8-18)29-20-11-13-25(14-12-20)23(27)17-5-6-17/h7-10,17,20-21H,2-6,11-16H2,1H3
• InChIKey: BMKMZCCNQZPXRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9224602
• LogD (pH = 7.4): 1.9224607
• Log P: 1.9224607
• 摩尔折射率: 111.5178 cm^3
• 极化性: 43.028225 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 1.24
• LOG S: -3.67
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6