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

• ChemBase编号: 573179
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H29ClN2O3/c21-15-6-7-19(18(14-15)20(25)22-10-3-13-24)26-17-8-11-23(12-9-17)16-4-1-2-5-16/h6-7,14,16-17,24H,1-5,8-13H2,(H,22,25)
• InChIKey: TUHNXEURDMEKHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.701292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1212041
• LogD (pH = 7.4): 0.2162783
• Log P: 2.2453012
• 摩尔折射率: 104.3231 cm^3
• 极化性: 40.34402 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 3.08
• LOG S: -4.61
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7