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

• ChemBase编号: 659529
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: N1(C(=O)CCc2ccncc2)CC(Cc2c3c(ccc2)cccc3)OCC1
• Canonical SMILES: O=C(N1CCOC(C1)Cc1cccc2c1cccc2)CCc1ccncc1
• InChI: InChI=1S/C23H24N2O2/c26-23(9-8-18-10-12-24-13-11-18)25-14-15-27-21(17-25)16-20-6-3-5-19-4-1-2-7-22(19)20/h1-7,10-13,21H,8-9,14-17H2
• InChIKey: IBEWAIKELPDMDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2056117
• LogD (pH = 7.4): 3.3204365
• Log P: 3.3221776
• 摩尔折射率: 105.9878 cm^3
• 极化性: 42.470486 Å^3
• 极化表面积: 42.43 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: 0
• Log P: 3.05
• LOG S: -4.23
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5