1-{4-[1-(furan-2-ylmethyl)piperidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 830195
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: N1(C(=O)C)CC(CN(C2CCN(Cc3occc3)CC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)C)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C17H27N3O3/c1-14(21)19-8-9-20(12-16(22)11-19)15-4-6-18(7-5-15)13-17-3-2-10-23-17/h2-3,10,15-16,22H,4-9,11-13H2,1H3
• InChIKey: FFBIKTUDBPOIDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(furan-2-ylmethyl)piperidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[1-(furan-2-ylmethyl)piperidin-4-yl]-6-hydroxy-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-[1-(2-furylmethyl)piperidin-4-yl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6004877
• LogD (pH = 7.4): -2.0730515
• Log P: -0.5546257
• 摩尔折射率: 88.7265 cm^3
• 极化性: 34.5661 Å^3
• 极化表面积: 60.16 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: 0.22
• LOG S: -3.04
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 3