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

• ChemBase编号: 313448
• 分子式: C30H38N4O3
• 平均质量: 502.64772
• 单一同位素质量: 502.2943911
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CC(COc3ccc(CN4CCOCC4)cc3)CCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCCC(C1)COc1ccc(cc1)CN1CCOCC1
• InChI: InChI=1S/C30H38N4O3/c1-23-18-24(2)34(31-23)21-26-5-9-28(10-6-26)30(35)33-13-3-4-27(20-33)22-37-29-11-7-25(8-12-29)19-32-14-16-36-17-15-32/h5-12,18,27H,3-4,13-17,19-22H2,1-2H3
• InChIKey: RSPAGKHNFPOWPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3936968
• LogD (pH = 7.4): 3.5507941
• Log P: 3.631768
• 摩尔折射率: 158.5076 cm^3
• 极化性: 56.130527 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.07
• LOG S: -5.49
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8