2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-hydroxypropyl)-5-methoxybenzamide

• ChemBase编号: 411960
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: c1(C(=O)NCC(O)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCC(O)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H32N2O4/c1-15(24)14-22-21(25)19-13-18(26-2)7-8-20(19)27-17-9-11-23(12-10-17)16-5-3-4-6-16/h7-8,13,15-17,24H,3-6,9-12,14H2,1-2H3,(H,22,25)
• InChIKey: NDQJYHVCTCKVCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-hydroxypropyl)-5-methoxybenzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-hydroxypropyl)-5-methoxybenzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(2-hydroxypropyl)-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.681958
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5327679
• LogD (pH = 7.4): -0.21247773
• Log P: 1.8402007
• 摩尔折射率: 105.5349 cm^3
• 极化性: 40.990597 Å^3
• 极化表面积: 71.03 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: 2
• Log P: 2.04
• LOG S: -3.87
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 6