N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-amine

• ChemBase编号: 816436
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H25N3O4/c25-21(20-16-5-1-2-6-17(16)28-23-20)24-9-3-4-15(13-24)22-14-7-8-18-19(12-14)27-11-10-26-18/h7-8,12,15,22H,1-6,9-11,13H2
• InChIKey: CHKJVNCZPLYETH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3179631
• LogD (pH = 7.4): 2.488503
• Log P: 2.4911778
• 摩尔折射率: 105.9649 cm^3
• 极化性: 39.20731 Å^3
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -5.23
• 极化表面积: 76.83 Å^2
• 可自由旋转的化学键: 3