5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-hydroxy-3-methoxypropyl)benzamide

• ChemBase编号: 449495
• 分子式: C21H31ClN2O4
• 平均质量: 410.93484
• 单一同位素质量: 410.19723516
• SMILES: c1(C(=O)NCC(O)COC)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: COCC(CNC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1)O
• InChI: InChI=1S/C21H31ClN2O4/c1-27-14-17(25)13-23-21(26)19-12-15(22)6-7-20(19)28-18-8-10-24(11-9-18)16-4-2-3-5-16/h6-7,12,16-18,25H,2-5,8-11,13-14H2,1H3,(H,23,26)
• InChIKey: UEOHAANVNZUNAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-hydroxy-3-methoxypropyl)benzamide
• IUPAC传统名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-hydroxy-3-methoxypropyl)benzamide
• 别名: 5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(2-hydroxy-3-methoxypropyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.528293
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.168351
• LogD (pH = 7.4): 0.16918625
• Log P: 2.1981332
• 摩尔折射率: 110.1714 cm^3
• 极化性: 42.89554 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -4.5
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7