1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-3-(1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 383008
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: N1(C(=O)CCc2c[nH]nc2)CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc2c1cccc2)CCc1c[nH]nc1
• InChI: InChI=1S/C21H23N3O2/c25-21(9-8-16-13-22-23-14-16)24-10-11-26-19(15-24)12-18-6-3-5-17-4-1-2-7-20(17)18/h1-7,13-14,19H,8-12,15H2,(H,22,23)
• InChIKey: KFJDUKOPMWRBBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[2-(naphthalen-1-ylmethyl)morpholin-4-yl]-3-(1H-pyrazol-4-yl)propan-1-one
• 别名: 2-(1-naphthylmethyl)-4-[3-(1H-pyrazol-4-yl)propanoyl]morpholine

理论计算性质

JChem

• Acid pKa: 14.310016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8438911
• LogD (pH = 7.4): 2.844032
• Log P: 2.844034
• 摩尔折射率: 101.8321 cm^3
• 极化性: 40.14865 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.29
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5