N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-amine

• ChemBase编号: 578032
• 分子式: C22H24N6O3
• 平均质量: 420.46436
• 单一同位素质量: 420.19098866
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Cn1cnnn1)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H24N6O3/c29-22(17-5-3-16(4-6-17)13-28-15-23-25-26-28)27-9-1-2-19(14-27)24-18-7-8-20-21(12-18)31-11-10-30-20/h3-8,12,15,19,24H,1-2,9-11,13-14H2
• InChIKey: CXIGLCOECNXCFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.455147
• LogD (pH = 7.4): 1.6256982
• Log P: 1.6283733
• 摩尔折射率: 129.4704 cm^3
• 极化性: 43.138397 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: 2.48
• LOG S: -4.57
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5