5-methyl-1-[3-(morpholin-4-yl)propyl]-5-phenylpiperidin-2-one

• ChemBase编号: 727453
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CCCN1CCOCC1
• Canonical SMILES: O=C1CCC(CN1CCCN1CCOCC1)(C)c1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-19(17-6-3-2-4-7-17)9-8-18(22)21(16-19)11-5-10-20-12-14-23-15-13-20/h2-4,6-7H,5,8-16H2,1H3
• InChIKey: RLWXQBJVSABUJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[3-(morpholin-4-yl)propyl]-5-phenylpiperidin-2-one
• IUPAC传统名: 5-methyl-1-[3-(morpholin-4-yl)propyl]-5-phenylpiperidin-2-one
• 别名: 5-methyl-1-(3-morpholin-4-ylpropyl)-5-phenylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.41138554
• LogD (pH = 7.4): 1.7060775
• Log P: 1.8255169
• 摩尔折射率: 92.6793 cm^3
• 极化性: 36.23875 Å^3
• 极化表面积: 32.78 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: 2.28
• LOG S: -3.45
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5