2-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]oxy}-N-cyclopropyl-4-methoxybenzamide

• ChemBase编号: 781289
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(CC2CC=CCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CC1CCC=CC1)C(=O)NC1CC1
• InChI: InChI=1S/C23H32N2O3/c1-27-20-9-10-21(23(26)24-18-7-8-18)22(15-20)28-19-11-13-25(14-12-19)16-17-5-3-2-4-6-17/h2-3,9-10,15,17-19H,4-8,11-14,16H2,1H3,(H,24,26)
• InChIKey: OLDUBVKWXYGKER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]oxy}-N-cyclopropyl-4-methoxybenzamide
• IUPAC传统名: 2-{[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]oxy}-N-cyclopropyl-4-methoxybenzamide
• 别名: 2-{[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]oxy}-N-cyclopropyl-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.335781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43839622
• LogD (pH = 7.4): 0.7382767
• Log P: 2.9769518
• 摩尔折射率: 112.4834 cm^3
• 极化性: 43.07641 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 3.43
• LOG S: -4.77
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6