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

• ChemBase编号: 569780
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: N1(C(=O)COc2c(nc(cc2)C)CC)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C23H29N3O4/c1-3-19-20(8-6-16(2)24-19)30-15-23(27)26-10-4-5-18(14-26)25-17-7-9-21-22(13-17)29-12-11-28-21/h6-9,13,18,25H,3-5,10-12,14-15H2,1-2H3
• InChIKey: NQABQRZZKIQBKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.569157
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1550107
• LogD (pH = 7.4): 1.9129063
• Log P: 1.9327672
• 摩尔折射率: 114.3258 cm^3
• 极化性: 43.903957 Å^3
• 极化表面积: 72.92 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: 4.13
• LOG S: -5.11
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 5