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

• ChemBase编号: 352680
• 分子式: C21H29ClN2O3
• 平均质量: 392.91956
• 单一同位素质量: 392.18667048
• SMILES: c1(C(=O)NC2CCOC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NC1CCOC1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H29ClN2O3/c22-15-5-6-20(19(13-15)21(25)23-16-9-12-26-14-16)27-18-7-10-24(11-8-18)17-3-1-2-4-17/h5-6,13,16-18H,1-4,7-12,14H2,(H,23,25)
• InChIKey: RFGOWRCVTOJTDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.779288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5897825
• LogD (pH = 7.4): 0.74783725
• Log P: 2.77667
• 摩尔折射率: 106.7755 cm^3
• 极化性: 41.530342 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.68
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5