1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-phenylpiperazine

• ChemBase编号: 822384
• 分子式: C23H35N5
• 平均质量: 381.5575
• 单一同位素质量: 381.28924615
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCC(C1)N1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C23H35N5/c1-4-28-20(3)23(19(2)24-28)18-25-12-8-11-22(17-25)27-15-13-26(14-16-27)21-9-6-5-7-10-21/h5-7,9-10,22H,4,8,11-18H2,1-3H3
• InChIKey: RDBSBVOLNRIKGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.06354003
• LogD (pH = 7.4): 1.6848196
• Log P: 3.252691
• 摩尔折射率: 129.7728 cm^3
• 极化性: 45.028793 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.52
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4