2-({3-[2-(4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}piperazin-1-yl)ethoxy]phenyl}methyl)-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 857223
• 分子式: C32H41N5O2
• 平均质量: 527.70024
• 单一同位素质量: 527.32602558
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CCN(CC2)CCOc2cc(CN3C4CC(C3)CC4)ccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCN(CC1)CCOc1cccc(c1)CN1CC2CC1CC2
• InChI: InChI=1S/C32H41N5O2/c1-24-18-25(2)37(33-24)23-26-6-9-29(10-7-26)32(38)35-14-12-34(13-15-35)16-17-39-31-5-3-4-27(20-31)21-36-22-28-8-11-30(36)19-28/h3-7,9-10,18,20,28,30H,8,11-17,19,21-23H2,1-2H3
• InChIKey: CNZFUWBALXNXSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[2-(4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}piperazin-1-yl)ethoxy]phenyl}methyl)-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: 2-({3-[2-(4-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}piperazin-1-yl)ethoxy]phenyl}methyl)-2-azabicyclo[2.2.1]heptane
• 别名: 2-{3-[2-(4-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-1-piperazinyl)ethoxy]benzyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.41767928
• LogD (pH = 7.4): 2.1250463
• Log P: 3.988642
• 摩尔折射率: 167.8842 cm^3
• 极化性: 59.925785 Å^3
• 极化表面积: 53.84 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: 6
• 质子供体: 0
• Log P: 4.21
• LOG S: -5.07
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 9