[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl){2-phenyl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]ethyl}amine

• ChemBase编号: 531567
• 分子式: C25H32N6O
• 平均质量: 432.56118
• 单一同位素质量: 432.26375967
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(C(=O)c2nccnc2)CC1)Cc1ccccc1)C
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1cnccn1)Cc1ccccc1)Cc1cn(nc1C)C
• InChI: InChI=1S/C25H32N6O/c1-19-22(18-30(3)28-19)17-29(2)24(15-20-7-5-4-6-8-20)21-9-13-31(14-10-21)25(32)23-16-26-11-12-27-23/h4-8,11-12,16,18,21,24H,9-10,13-15,17H2,1-3H3
• InChIKey: HNLIYVXTMWOIRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl){2-phenyl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]ethyl}amine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl](methyl){2-phenyl-1-[1-(pyrazine-2-carbonyl)piperidin-4-yl]ethyl}amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-phenyl-1-[1-(2-pyrazinylcarbonyl)-4-piperidinyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2906868
• LogD (pH = 7.4): 0.07208976
• Log P: 2.0657554
• 摩尔折射率: 137.6584 cm^3
• 极化性: 48.18678 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.22
• LOG S: -3.55
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7