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

• ChemBase编号: 839142
• 分子式: C21H31ClN2O3
• 平均质量: 394.93544
• 单一同位素质量: 394.20232054
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H31ClN2O3/c1-26-14-4-11-23-21(25)19-15-16(22)7-8-20(19)27-18-9-12-24(13-10-18)17-5-2-3-6-17/h7-8,15,17-18H,2-6,9-14H2,1H3,(H,23,25)
• InChIKey: TYVIUEOZVSOUQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.703844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47807768
• LogD (pH = 7.4): 0.8594048
• Log P: 2.8884277
• 摩尔折射率: 109.0743 cm^3
• 极化性: 42.252598 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.07
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7