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

• ChemBase编号: 500191
• 分子式: C21H29ClN2O3
• 平均质量: 392.91956
• 单一同位素质量: 392.18667048
• SMILES: c1(C(=O)N2OCCCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCCCO1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H29ClN2O3/c22-16-7-8-20(19(15-16)21(25)24-11-3-4-14-26-24)27-18-9-12-23(13-10-18)17-5-1-2-6-17/h7-8,15,17-18H,1-6,9-14H2
• InChIKey: KIUNDWWYDLZEMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2922247
• LogD (pH = 7.4): 1.6366388
• Log P: 3.65602
• 摩尔折射率: 106.9533 cm^3
• 极化性: 41.528236 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: 4.33
• LOG S: -4.16
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4