N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 712251
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(CCC(C(=O)NCCC2Oc3c(OC2)cccc3)CC1)C(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H28N2O3/c1-14(2)21-11-8-15(9-12-21)19(22)20-10-7-16-13-23-17-5-3-4-6-18(17)24-16/h3-6,14-16H,7-13H2,1-2H3,(H,20,22)
• InChIKey: UHKZVGKGRMRTCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-1-isopropylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.659917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4863865
• LogD (pH = 7.4): -0.16993466
• Log P: 1.8879768
• 摩尔折射率: 93.8383 cm^3
• 极化性: 36.899426 Å^3
• 极化表面积: 50.8 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: 2.21
• LOG S: -3.51
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5