2-butoxy-1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 475068
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)COCCCC)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: CCCCOCC(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H28N2O4/c1-2-3-9-23-14-19(22)21-8-4-5-16(13-21)20-15-6-7-17-18(12-15)25-11-10-24-17/h6-7,12,16,20H,2-5,8-11,13-14H2,1H3
• InChIKey: HZBKGFYMPUHFKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butoxy-1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-butoxy-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone
• 别名: 1-(butoxyacetyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 19.80943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7016121
• LogD (pH = 7.4): 1.8183253
• Log P: 1.8200374
• 摩尔折射率: 97.0377 cm^3
• 极化性: 37.220737 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 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: -3.63
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7