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

• ChemBase编号: 317000
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)CCC1)CC(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)CN1CCCC1=O
• InChI: InChI=1S/C19H25N3O4/c23-18-4-2-8-22(18)13-19(24)21-7-1-3-15(12-21)20-14-5-6-16-17(11-14)26-10-9-25-16/h5-6,11,15,20H,1-4,7-10,12-13H2
• InChIKey: IKQLNLLEYWQKPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC传统名: 1-{2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-{2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-piperidinyl]-2-oxoethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.463608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.107577816
• LogD (pH = 7.4): 0.013863823
• Log P: 0.015655655
• 摩尔折射率: 97.3062 cm^3
• 极化性: 37.036728 Å^3
• 极化表面积: 71.11 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: 1.86
• LOG S: -2.25
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4