1-[4-({8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-6-yl}amino)piperidin-1-yl]ethan-1-one

• ChemBase编号: 638936
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: o1c2c(c3c1CCCC3)cccc2NC1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)Nc1cccc2c1oc1c2CCCC1
• InChI: InChI=1S/C19H24N2O2/c1-13(22)21-11-9-14(10-12-21)20-17-7-4-6-16-15-5-2-3-8-18(15)23-19(16)17/h4,6-7,14,20H,2-3,5,8-12H2,1H3
• InChIKey: MOJWZNIWMJMTGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-yl}amino)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-(4-{8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-6-ylamino}piperidin-1-yl)ethanone
• 别名: 1-acetyl-N-(6,7,8,9-tetrahydrodibenzo[b,d]furan-4-yl)-4-piperidinamine

理论计算性质

JChem

• Acid pKa: 16.70386
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0742433
• LogD (pH = 7.4): 2.0751836
• Log P: 2.0751958
• 摩尔折射率: 92.3289 cm^3
• 极化性: 35.698845 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.55
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 2