N-cyclopropyl-2-({1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase编号: 602561
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(CC2CC(OCC2)(C)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)CC1CCOC(C1)(C)C)C(=O)NC1CC1
• InChI: InChI=1S/C24H36N2O4/c1-24(2)15-17(10-13-29-24)16-26-11-8-19(9-12-26)30-22-14-20(28-3)6-7-21(22)23(27)25-18-4-5-18/h6-7,14,17-19H,4-5,8-13,15-16H2,1-3H3,(H,25,27)
• InChIKey: HKULRZNSIOJKQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-({1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-2-({1-[(2,2-dimethyloxan-4-yl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• 别名: N-cyclopropyl-2-({1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-4-piperidinyl}oxy)-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.335779
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0481622
• LogD (pH = 7.4): 0.21624716
• Log P: 2.3435287
• 摩尔折射率: 117.9723 cm^3
• 极化性: 45.855686 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.56
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6