4-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-N-(2-methoxyethyl)-N-(propan-2-yl)benzamide

• ChemBase编号: 637272
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: C(=O)(N(C(C)C)CCOC)c1ccc(OC2CCN(C(=O)C3CC3)CC2)cc1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)C(C)C
• InChI: InChI=1S/C22H32N2O4/c1-16(2)24(14-15-27-3)22(26)18-6-8-19(9-7-18)28-20-10-12-23(13-11-20)21(25)17-4-5-17/h6-9,16-17,20H,4-5,10-15H2,1-3H3
• InChIKey: SMCDEKSGAPYSOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8734708
• LogD (pH = 7.4): 1.8734711
• Log P: 1.8734711
• 摩尔折射率: 108.7254 cm^3
• 极化性: 41.913296 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.92
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6