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

• ChemBase编号: 518663
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CC(CC)CC)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: CCC(CC(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2)CC
• InChI: InChI=1S/C20H30N2O3/c1-3-15(4-2)12-20(23)22-9-5-6-17(14-22)21-16-7-8-18-19(13-16)25-11-10-24-18/h7-8,13,15,17,21H,3-6,9-12,14H2,1-2H3
• InChIKey: YURWVBLSLVJMDB-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-ethylpentan-1-one
• IUPAC传统名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-3-ethylpentan-1-one
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-ethylpentanoyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8598711
• LogD (pH = 7.4): 2.9895873
• Log P: 2.991521
• 摩尔折射率: 99.6892 cm^3
• 极化性: 38.354076 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.5
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6