1-[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine

• ChemBase编号: 438244
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C24H35N5O/c1-4-8-20-17-23(26(3)25-20)24(30)29-12-7-10-21(18-29)27-13-15-28(16-14-27)22-11-6-5-9-19(22)2/h5-6,9,11,17,21H,4,7-8,10,12-16,18H2,1-3H3
• InChIKey: TXFWSNAXGHYMGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 1-(2-methylphenyl)-4-{1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6439799
• LogD (pH = 7.4): 3.2797096
• Log P: 3.6314445
• 摩尔折射率: 134.3502 cm^3
• 极化性: 46.324745 Å^3

Provided by Chembridge

• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -5.45