N-methyl-4-{[3-(morpholin-4-yl)piperidin-1-yl]methyl}-N-phenylaniline

• ChemBase编号: 646379
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N1(CC(N2CCOCC2)CCC1)Cc1ccc(N(c2ccccc2)C)cc1
• Canonical SMILES: CN(c1ccccc1)c1ccc(cc1)CN1CCCC(C1)N1CCOCC1
• InChI: InChI=1S/C23H31N3O/c1-24(21-6-3-2-4-7-21)22-11-9-20(10-12-22)18-25-13-5-8-23(19-25)26-14-16-27-17-15-26/h2-4,6-7,9-12,23H,5,8,13-19H2,1H3
• InChIKey: ACHNCUWUTFXLBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5724274
• LogD (pH = 7.4): 2.1682172
• Log P: 3.8439531
• 摩尔折射率: 112.2884 cm^3
• 极化性: 43.643734 Å^3
• 极化表面积: 18.95 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: 4.48
• LOG S: -2.7
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5