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

• ChemBase编号: 595128
• 分子式: C20H29ClN2O3
• 平均质量: 380.90886
• 单一同位素质量: 380.18667048
• SMILES: c1(C(=O)NC(CO)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: OCC(NC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C20H29ClN2O3/c1-14(13-24)22-20(25)18-12-15(21)6-7-19(18)26-17-8-10-23(11-9-17)16-4-2-3-5-16/h6-7,12,14,16-17,24H,2-5,8-11,13H2,1H3,(H,22,25)
• InChIKey: XERPJXASVLOOML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7644825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7645388
• LogD (pH = 7.4): 0.57307315
• Log P: 2.6019166
• 摩尔折射率: 103.8765 cm^3
• 极化性: 40.343975 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.37
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6