N-[1-(pyridin-3-ylmethyl)azepan-4-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide

• ChemBase编号: 608350
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(Cc2c(CC1)cccc2)CC(=O)NC1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(CN1CCc2c(C1)cccc2)NC1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H30N4O/c28-23(18-27-13-9-20-6-1-2-7-21(20)17-27)25-22-8-4-12-26(14-10-22)16-19-5-3-11-24-15-19/h1-3,5-7,11,15,22H,4,8-10,12-14,16-18H2,(H,25,28)
• InChIKey: FWWAGBDNHFXQGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(pyridin-3-ylmethyl)azepan-4-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[1-(pyridin-3-ylmethyl)azepan-4-yl]acetamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-[1-(3-pyridinylmethyl)-4-azepanyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.446528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5171552
• LogD (pH = 7.4): 0.62202734
• Log P: 1.9002173
• 摩尔折射率: 113.2652 cm^3
• 极化性: 43.858173 Å^3
• 极化表面积: 48.47 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: 2.57
• LOG S: -2.85
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5