1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 665493
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1(nc(cc1C)C)CCC(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)CCn1nc(cc1C)C
• InChI: InChI=1S/C21H28N4O3/c1-15-12-16(2)25(23-15)9-7-21(26)24-8-3-4-18(14-24)22-17-5-6-19-20(13-17)28-11-10-27-19/h5-6,12-13,18,22H,3-4,7-11,14H2,1-2H3
• InChIKey: JZCTWJKVVLUBQG-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-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.165414
• LogD (pH = 7.4): 1.3379449
• Log P: 1.340639
• 摩尔折射率: 119.5536 cm^3
• 极化性: 40.92915 Å^3
• 极化表面积: 68.62 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: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.06
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5