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

• ChemBase编号: 492611
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)CCn2ncnc2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)CCn1cncn1
• InChI: InChI=1S/C18H23N5O3/c24-18(5-7-23-13-19-12-20-23)22-6-1-2-15(11-22)21-14-3-4-16-17(10-14)26-9-8-25-16/h3-4,10,12-13,15,21H,1-2,5-9,11H2
• InChIKey: VSBRWDADXCEBFQ-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-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.15075067
• LogD (pH = 7.4): 0.3205289
• Log P: 0.32318786
• 摩尔折射率: 108.9865 cm^3
• 极化性: 36.55525 Å^3
• 极化表面积: 81.51 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: 6
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.17
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5