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

• ChemBase编号: 367157
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)CC2=CCCCC2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)CC1=CCCCC1
• InChI: InChI=1S/C21H28N2O3/c24-21(13-16-5-2-1-3-6-16)23-10-4-7-18(15-23)22-17-8-9-19-20(14-17)26-12-11-25-19/h5,8-9,14,18,22H,1-4,6-7,10-13,15H2
• InChIKey: JRVJZABMFXCMTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]ethanone
• 别名: 1-(1-cyclohexen-1-ylacetyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.440829
• LogD (pH = 7.4): 2.5649467
• Log P: 2.5667841
• 摩尔折射率: 103.338 cm^3
• 极化性: 39.22551 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.86
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4