2-(4-{4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl}benzoyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 503450
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: N1(C(=O)c2ccc(N3CCC(N4CC(COC)CCC4)CC3)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: COCC1CCCN(C1)C1CCN(CC1)c1ccc(cc1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C28H37N3O2/c1-33-21-22-5-4-15-30(19-22)27-13-17-29(18-14-27)26-10-8-24(9-11-26)28(32)31-16-12-23-6-2-3-7-25(23)20-31/h2-3,6-11,22,27H,4-5,12-21H2,1H3
• InChIKey: ZYDYXJRFHNBWCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl}benzoyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(4-{4-[3-(methoxymethyl)piperidin-1-yl]piperidin-1-yl}benzoyl)-3,4-dihydro-1H-isoquinoline
• 别名: 1'-[4-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)phenyl]-3-(methoxymethyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17229182
• LogD (pH = 7.4): 1.0703477
• Log P: 3.6337934
• 摩尔折射率: 135.9264 cm^3
• 极化性: 51.55434 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 3.65
• LOG S: -5.46
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4