1-(3-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 468465
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(CC(N2CCOCC2)CCC1)Cc1cc(C(=O)C)ccc1
• Canonical SMILES: CC(=O)c1cccc(c1)CN1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C18H26N2O2/c1-15(21)17-5-2-4-16(12-17)13-19-7-3-6-18(14-19)20-8-10-22-11-9-20/h2,4-5,12,18H,3,6-11,13-14H2,1H3
• InChIKey: UVIJAEXMSDWPNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[3-(4-morpholinyl)-1-piperidinyl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.060518
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.68476397
• LogD (pH = 7.4): 1.0787712
• Log P: 1.7379987
• 摩尔折射率: 89.3083 cm^3
• 极化性: 34.766644 Å^3
• 极化表面积: 32.78 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: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -0.1
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4