1-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}azocane

• ChemBase编号: 550670
• 分子式: C25H38N2O3
• 平均质量: 414.58082
• 单一同位素质量: 414.28824309
• SMILES: c1(C(=O)N2CCCCCCC2)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCCCCCC1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H38N2O3/c1-29-22-11-12-24(23(19-22)25(28)27-15-7-3-2-4-8-16-27)30-21-13-17-26(18-14-21)20-9-5-6-10-20/h11-12,19-21H,2-10,13-18H2,1H3
• InChIKey: RRDVLIQBDFFNNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.70417106
• LogD (pH = 7.4): 2.025097
• Log P: 4.076907
• 摩尔折射率: 121.0645 cm^3
• 极化性: 47.001007 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 4.44
• LOG S: -3.92
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4