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

• ChemBase编号: 603143
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)CCN2OCCCC2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)CCN1CCCCO1
• InChI: InChI=1S/C20H29N3O4/c24-20(7-10-23-9-1-2-11-27-23)22-8-3-4-17(15-22)21-16-5-6-18-19(14-16)26-13-12-25-18/h5-6,14,17,21H,1-4,7-13,15H2
• InChIKey: MRBPCIQLXUXHHG-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-(1,2-oxazinan-2-yl)propan-1-one
• IUPAC传统名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-(1,2-oxazinan-2-yl)propan-1-one
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(1,2-oxazinan-2-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): 0.7095694
• LogD (pH = 7.4): 0.81609243
• Log P: 0.81763357
• 摩尔折射率: 103.3323 cm^3
• 极化性: 39.865044 Å^3
• 极化表面积: 63.27 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -2.62
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5