4-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}morpholine

• ChemBase编号: 337326
• 分子式: C21H29ClN2O3
• 平均质量: 392.91956
• 单一同位素质量: 392.18667048
• SMILES: c1(C(=O)N2CCOCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCOCC1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H29ClN2O3/c22-16-5-6-20(19(15-16)21(25)24-11-13-26-14-12-24)27-18-7-9-23(10-8-18)17-3-1-2-4-17/h5-6,15,17-18H,1-4,7-14H2
• InChIKey: QYQSNTDFTVUBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}morpholine
• IUPAC传统名: 4-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}morpholine
• 别名: 4-{5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48558804
• LogD (pH = 7.4): 0.852665
• Log P: 2.8806193
• 摩尔折射率: 107.1366 cm^3
• 极化性: 41.530148 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.57
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4