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

• ChemBase编号: 851159
• 分子式: C24H32N2O3
• 平均质量: 396.52248
• 单一同位素质量: 396.24129289
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCC2=CCCCC2)cc1)C1CC1
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)C(=O)C1CC1)NCCC1=CCCCC1
• InChI: InChI=1S/C24H32N2O3/c27-23(25-15-12-18-4-2-1-3-5-18)19-8-10-21(11-9-19)29-22-13-16-26(17-14-22)24(28)20-6-7-20/h4,8-11,20,22H,1-3,5-7,12-17H2,(H,25,27)
• InChIKey: YWMBJLPPNRUGIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9987059
• LogD (pH = 7.4): 2.9987063
• Log P: 2.9987063
• 摩尔折射率: 114.8908 cm^3
• 极化性: 43.922127 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.77
• LOG S: -6.04
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7