3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 650519
• 分子式: C26H36N2O2
• 平均质量: 408.57624
• 单一同位素质量: 408.2776784
• SMILES: N1(C(=O)CCC2CCN(CCC(c3oc(cc3)C)C)CC2)Cc2c(CC1)cccc2
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC(CC1)CCC(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C26H36N2O2/c1-20(25-9-7-21(2)30-25)11-15-27-16-12-22(13-17-27)8-10-26(29)28-18-14-23-5-3-4-6-24(23)19-28/h3-7,9,20,22H,8,10-19H2,1-2H3
• InChIKey: FGHCQKJYVUXXDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}propan-1-one
• 别名: 2-(3-{1-[3-(5-methyl-2-furyl)butyl]-4-piperidinyl}propanoyl)-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8563851
• LogD (pH = 7.4): 2.1809034
• Log P: 4.2277975
• 摩尔折射率: 123.2187 cm^3
• 极化性: 47.381878 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.4
• LOG S: -5.56
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7