1-{2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl}piperidin-2-one

• ChemBase编号: 615689
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc2c1cccc2)CN1CCCCC1=O
• InChI: InChI=1S/C22H26N2O3/c25-21-10-3-4-11-23(21)16-22(26)24-12-13-27-19(15-24)14-18-8-5-7-17-6-1-2-9-20(17)18/h1-2,5-9,19H,3-4,10-16H2
• InChIKey: VZZXHAAWDRVXOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-2-oxoethyl}piperidin-2-one
• 别名: 1-{2-[2-(1-naphthylmethyl)-4-morpholinyl]-2-oxoethyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 19.430155
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.050906
• LogD (pH = 7.4): 2.050906
• Log P: 2.050906
• 摩尔折射率: 104.0183 cm^3
• 极化性: 41.58229 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 3.45
• LOG S: -2.63
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4