3,6-dimethyl-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase编号: 571844
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)NC1CCN(CC2OCCC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C21H28N2O3/c1-14-5-6-18-15(2)20(26-19(18)12-14)21(24)22-16-7-9-23(10-8-16)13-17-4-3-11-25-17/h5-6,12,16-17H,3-4,7-11,13H2,1-2H3,(H,22,24)
• InChIKey: QEWLAVBKLZFAIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-dimethyl-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• IUPAC传统名: 3,6-dimethyl-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• 别名: 3,6-dimethyl-N-[1-(tetrahydro-2-furanylmethyl)-4-piperidinyl]-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.190939
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2644377
• LogD (pH = 7.4): 1.4892246
• Log P: 2.5989246
• 摩尔折射率: 102.5399 cm^3
• 极化性: 40.250126 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.16
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4