N-({1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase编号: 564686
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1ccco1)CN1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H27N3O3/c26-21(16-24-11-9-18-6-1-2-7-19(18)15-24)25-10-3-5-17(14-25)13-23-22(27)20-8-4-12-28-20/h1-2,4,6-8,12,17H,3,5,9-11,13-16H2,(H,23,27)
• InChIKey: UJNVGVBOBDEUEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetyl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperidin-3-yl}methyl)furan-2-carboxamide
• 别名: N-({1-[2-(3,4-dihydroisoquinolin-2(1H)-yl)acetyl]piperidin-3-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.0257635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19781561
• LogD (pH = 7.4): 1.3008603
• Log P: 1.5195268
• 摩尔折射率: 108.2167 cm^3
• 极化性: 41.085804 Å^3
• 极化表面积: 65.79 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: 1
• Log P: 2.49
• LOG S: -4.11
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 5