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

• ChemBase编号: 603994
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)N(CC(=C)C)CC)cc1)C1CC1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)CC(=C)C
• InChI: InChI=1S/C22H30N2O3/c1-4-23(15-16(2)3)21(25)18-7-9-19(10-8-18)27-20-11-13-24(14-12-20)22(26)17-5-6-17/h7-10,17,20H,2,4-6,11-15H2,1,3H3
• InChIKey: OEHLVBCUFDJUFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4784822
• LogD (pH = 7.4): 2.4784827
• Log P: 2.4784827
• 摩尔折射率: 106.7078 cm^3
• 极化性: 40.96743 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.71
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6