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

• ChemBase编号: 480305
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CN2CCCCCC2)CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)CN1CCCCCC1
• InChI: InChI=1S/C21H31N3O3/c25-21(16-23-9-3-1-2-4-10-23)24-11-5-6-18(15-24)22-17-7-8-19-20(14-17)27-13-12-26-19/h7-8,14,18,22H,1-6,9-13,15-16H2
• InChIKey: IJLJEEKPCTWUSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.913144
• LogD (pH = 7.4): 0.92110336
• Log P: 1.8566931
• 摩尔折射率: 106.8827 cm^3
• 极化性: 40.996 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.13
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4