N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-amine

• ChemBase编号: 670439
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: CC1=C(OCCO1)C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H24N2O5/c1-13-18(26-10-7-23-13)19(22)21-6-2-3-15(12-21)20-14-4-5-16-17(11-14)25-9-8-24-16/h4-5,11,15,20H,2-3,6-10,12H2,1H3
• InChIKey: GDMBNVNGSGTMHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.31419095
• LogD (pH = 7.4): 0.4420504
• Log P: 0.44395193
• 摩尔折射率: 98.656 cm^3
• 极化性: 36.97351 Å^3
• 极化表面积: 69.26 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: 2.89
• LOG S: -4.04
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 3