3-{1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 710835
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: c1(c(n(nc1)C)C)CN1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C24H35N5O/c1-20-22(18-25-26(20)2)19-27-12-10-21(11-13-27)8-9-24(30)29-16-14-28(15-17-29)23-6-4-3-5-7-23/h3-7,18,21H,8-17,19H2,1-2H3
• InChIKey: YSDISTYGPSMMDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4637151
• LogD (pH = 7.4): 1.2154208
• Log P: 2.6269941
• 摩尔折射率: 134.376 cm^3
• 极化性: 46.61208 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -4.13
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6