N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(furan-3-ylmethyl)piperidin-4-yl]propanamide

• ChemBase编号: 749662
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(cocc1)CN1CCC(CCC(=O)Nc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C21H26N2O4/c24-21(22-18-2-3-19-20(13-18)27-12-11-26-19)4-1-16-5-8-23(9-6-16)14-17-7-10-25-15-17/h2-3,7,10,13,15-16H,1,4-6,8-9,11-12,14H2,(H,22,24)
• InChIKey: HZVPJWJKNJHTQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(furan-3-ylmethyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(furan-3-ylmethyl)piperidin-4-yl]propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(3-furylmethyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.30224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32464096
• LogD (pH = 7.4): 1.3773181
• Log P: 2.7086034
• 摩尔折射率: 103.9068 cm^3
• 极化性: 39.667164 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.25
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 6