1-(4-benzylpiperazin-1-yl)-3-[1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 623172
• 分子式: C25H35N5O2
• 平均质量: 437.5777
• 单一同位素质量: 437.27907539
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(CCC(=O)N2CCN(Cc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C25H35N5O2/c1-20-17-23(26-27(20)2)25(32)30-12-6-9-22(19-30)10-11-24(31)29-15-13-28(14-16-29)18-21-7-4-3-5-8-21/h3-5,7-8,17,22H,6,9-16,18-19H2,1-2H3
• InChIKey: YPEHYMCJJMNOBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazin-1-yl)-3-[1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(4-benzylpiperazin-1-yl)-3-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]propan-1-one
• 别名: 1-benzyl-4-(3-{1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6679239
• LogD (pH = 7.4): 2.1017802
• Log P: 2.2807467
• 摩尔折射率: 138.3702 cm^3
• 极化性: 48.313454 Å^3
• 极化表面积: 61.68 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: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.96
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 6