4-({3-[2-(4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}piperazin-1-yl)ethoxy]phenyl}methyl)morpholine

• ChemBase编号: 497559
• 分子式: C30H39N5O3
• 平均质量: 517.66236
• 单一同位素质量: 517.30529013
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CCN(CC2)CCOc2cc(CN3CCOCC3)ccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCN(CC1)CCOc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C30H39N5O3/c1-24-20-25(2)35(31-24)23-26-6-8-28(9-7-26)30(36)34-12-10-32(11-13-34)16-19-38-29-5-3-4-27(21-29)22-33-14-17-37-18-15-33/h3-9,20-21H,10-19,22-23H2,1-2H3
• InChIKey: ZLNJROVDZNCEKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[2-(4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}piperazin-1-yl)ethoxy]phenyl}methyl)morpholine
• IUPAC传统名: 4-({3-[2-(4-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}piperazin-1-yl)ethoxy]phenyl}methyl)morpholine
• 别名: 4-{3-[2-(4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-1-piperazinyl)ethoxy]benzyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.72336805
• LogD (pH = 7.4): 2.8392432
• Log P: 2.9685683
• 摩尔折射率: 162.4065 cm^3
• 极化性: 57.65728 Å^3
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.57
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 9