3-(3-methyl-1H-pyrazol-1-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 345339
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: N1(C(=O)CCn2nc(cc2)C)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)CCn1ccc(n1)C
• InChI: InChI=1S/C23H33N5O/c1-19-6-3-4-8-22(19)26-16-14-25(15-17-26)21-7-5-11-27(18-21)23(29)10-13-28-12-9-20(2)24-28/h3-4,6,8-9,12,21H,5,7,10-11,13-18H2,1-2H3
• InChIKey: HOJVLPVWXQGNDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methyl-1H-pyrazol-1-yl)-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}-3-(3-methylpyrazol-1-yl)propan-1-one
• 别名: 1-(2-methylphenyl)-4-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4261094
• LogD (pH = 7.4): 2.136946
• Log P: 2.6237519
• 摩尔折射率: 128.7726 cm^3
• 极化性: 44.774414 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.11
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5