1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 608452
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: N1(C(=O)CCn2nccc2C)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)CCn1nccc1C
• InChI: InChI=1S/C23H33N5O2/c1-19-9-11-24-28(19)13-10-23(29)27-12-5-6-20(18-27)25-14-16-26(17-15-25)21-7-3-4-8-22(21)30-2/h3-4,7-9,11,20H,5-6,10,12-18H2,1-2H3
• InChIKey: HUWQDLSRZYSHRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: 1-(2-methoxyphenyl)-4-{1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.08835516
• LogD (pH = 7.4): 1.7000942
• Log P: 2.0208504
• 摩尔折射率: 130.7528 cm^3
• 极化性: 45.52872 Å^3
• 极化表面积: 53.84 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: 1.89
• LOG S: -3.34
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5