1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-3-(1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 396240
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CCc2c[nH]nc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)CCc1c[nH]nc1
• InChI: InChI=1S/C19H24N4O3/c24-19(6-3-14-11-20-21-12-14)23-7-1-2-16(13-23)22-15-4-5-17-18(10-15)26-9-8-25-17/h4-5,10-12,16,22H,1-3,6-9,13H2,(H,20,21)
• InChIKey: LDQLRTLNRJBBGO-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}-3-(1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(1H-pyrazol-4-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 14.310016
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0810153
• LogD (pH = 7.4): 1.2506946
• Log P: 1.2533523
• 摩尔折射率: 99.721 cm^3
• 极化性: 37.410168 Å^3
• 极化表面积: 79.48 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: 2
• Log P: 1.38
• LOG S: -3.74
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 5