2-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 836876
• 分子式: C27H34N2O3
• 平均质量: 434.57046
• 单一同位素质量: 434.25694296
• SMILES: c1(C(=O)N2Cc3c(CC2)cccc3)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCc2c(C1)cccc2)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H34N2O3/c1-31-24-10-11-26(32-23-13-16-28(17-14-23)22-8-4-5-9-22)25(18-24)27(30)29-15-12-20-6-2-3-7-21(20)19-29/h2-3,6-7,10-11,18,22-23H,4-5,8-9,12-17,19H2,1H3
• InChIKey: FSAVRCBTGPAKHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-{2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxybenzoyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7290765
• LogD (pH = 7.4): 2.050131
• Log P: 4.101765
• 摩尔折射率: 127.6427 cm^3
• 极化性: 49.227238 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: 4.6
• LOG S: -5.01
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4