(3S)-3-ethyl-4-({3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylphenyl}methyl)morpholine

• ChemBase编号: 685947
• 分子式: C22H37N3O
• 平均质量: 359.54868
• 单一同位素质量: 359.29366282
• SMILES: c1(c(c(CN2CCN(CC2)CC)cc(c1)C)C)CN1[C@H](COCC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1cc(C)cc(c1C)CN1CCOC[C@@H]1CC
• InChI: InChI=1S/C22H37N3O/c1-5-22-17-26-12-11-25(22)16-21-14-18(3)13-20(19(21)4)15-24-9-7-23(6-2)8-10-24/h13-14,22H,5-12,15-17H2,1-4H3/t22-/m0/s1
• InChIKey: ABBSXIOXQAYXGL-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-ethyl-4-({3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylphenyl}methyl)morpholine
• IUPAC传统名: (3S)-3-ethyl-4-({3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylphenyl}methyl)morpholine
• 别名: (3S)-3-ethyl-4-{3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylbenzyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3363845
• LogD (pH = 7.4): 2.0411367
• Log P: 3.8074067
• 摩尔折射率: 112.0418 cm^3
• 极化性: 43.48393 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -2.82
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6