N-cyclopropyl-3-{[1-(cyclopropylmethyl)piperidin-4-yl]oxy}-4-methoxybenzamide

• ChemBase编号: 584722
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(CC3CC3)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)CC1CC1)C(=O)NC1CC1
• InChI: InChI=1S/C20H28N2O3/c1-24-18-7-4-15(20(23)21-16-5-6-16)12-19(18)25-17-8-10-22(11-9-17)13-14-2-3-14/h4,7,12,14,16-17H,2-3,5-6,8-11,13H2,1H3,(H,21,23)
• InChIKey: WVHKUCQBMQFNCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.807403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2502968
• LogD (pH = 7.4): 0.2846992
• Log P: 2.0051675
• 摩尔折射率: 97.5638 cm^3
• 极化性: 37.794777 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: 1.96
• LOG S: -3.75
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6