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

• ChemBase编号: 860377
• 分子式: C24H34ClN5O
• 平均质量: 444.01266
• 单一同位素质量: 443.24518841
• SMILES: c1(c(n(nc1C)C)Cl)CN1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C24H34ClN5O/c1-19-22(24(25)27(2)26-19)18-28-12-10-20(11-13-28)8-9-23(31)30-16-14-29(15-17-30)21-6-4-3-5-7-21/h3-7,20H,8-18H2,1-2H3
• InChIKey: FWCCTCVWZVSZDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-{1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-1-(4-phenylpiperazin-1-yl)propan-1-one
• 别名: 1-(3-{1-[(5-chloro-1,3-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): 0.52301025
• LogD (pH = 7.4): 2.273188
• Log P: 2.8778582
• 摩尔折射率: 138.6237 cm^3
• 极化性: 48.513336 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: 2.38
• LOG S: -4.72
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6