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

• ChemBase编号: 431176
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n1nn(cn1)CCC(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)CCn1cnnn1
• InChI: InChI=1S/C17H22N6O3/c24-17(5-7-23-12-18-20-21-23)22-6-1-2-14(11-22)19-13-3-4-15-16(10-13)26-9-8-25-15/h3-4,10,12,14,19H,1-2,5-9,11H2
• InChIKey: QBACGISFSUTOCT-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-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(1H-tetrazol-1-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.21088102
• LogD (pH = 7.4): -0.04134256
• Log P: -0.03868667
• 摩尔折射率: 108.3856 cm^3
• 极化性: 35.728573 Å^3
• 极化表面积: 94.4 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: 7
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.81
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5