4-[(3-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}phenyl)methyl]morpholine

• ChemBase编号: 509155
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(C(CN(Cc2cc(CN3CCOCC3)ccc2)CC1)CC)C(C)C
• Canonical SMILES: CCC1CN(CCN1C(C)C)Cc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C21H35N3O/c1-4-21-17-23(8-9-24(21)18(2)3)16-20-7-5-6-19(14-20)15-22-10-12-25-13-11-22/h5-7,14,18,21H,4,8-13,15-17H2,1-3H3
• InChIKey: FLXWPWHGWRXVAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-{[3-ethyl-4-(propan-2-yl)piperazin-1-yl]methyl}phenyl)methyl]morpholine
• IUPAC传统名: 4-({3-[(3-ethyl-4-isopropylpiperazin-1-yl)methyl]phenyl}methyl)morpholine
• 别名: 4-{3-[(3-ethyl-4-isopropyl-1-piperazinyl)methyl]benzyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5339953
• LogD (pH = 7.4): 1.1405821
• Log P: 3.1971388
• 摩尔折射率: 106.3782 cm^3
• 极化性: 41.797417 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: 1.78
• LOG S: -2.23
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6