2-{3-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 336029
• 分子式: C26H32N2O2
• 平均质量: 404.54448
• 单一同位素质量: 404.24637827
• SMILES: N1(C(=O)c2cc(OC3CCN(CC3)C3CCCC3)ccc2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)c1cccc(c1)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H32N2O2/c29-26(28-15-12-20-6-1-2-7-22(20)19-28)21-8-5-11-25(18-21)30-24-13-16-27(17-14-24)23-9-3-4-10-23/h1-2,5-8,11,18,23-24H,3-4,9-10,12-17,19H2
• InChIKey: DJESYOYKAKGCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{3-[(1-cyclopentylpiperidin-4-yl)oxy]benzoyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-{3-[(1-cyclopentyl-4-piperidinyl)oxy]benzoyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8769244
• LogD (pH = 7.4): 2.1699555
• Log P: 4.2594366
• 摩尔折射率: 121.1795 cm^3
• 极化性: 46.719303 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.57
• LOG S: -5.28
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4