5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N,N-diethylbenzamide

• ChemBase编号: 607950
• 分子式: C21H31ClN2O2
• 平均质量: 378.93604
• 单一同位素质量: 378.20740592
• SMILES: c1(C(=O)N(CC)CC)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: CCN(C(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1)CC
• InChI: InChI=1S/C21H31ClN2O2/c1-3-23(4-2)21(25)19-15-16(22)9-10-20(19)26-18-11-13-24(14-12-18)17-7-5-6-8-17/h9-10,15,17-18H,3-8,11-14H2,1-2H3
• InChIKey: HQUCAVVDOIXDNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 3.91
• LOG S: -4.16

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4464857
• LogD (pH = 7.4): 1.7846289
• Log P: 3.8127356
• 摩尔折射率: 107.5593 cm^3
• 极化性: 41.548042 Å^3
• 极化表面积: 32.78 Å^2