1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine

• ChemBase编号: 630585
• 分子式: C24H37N5O
• 平均质量: 411.58348
• 单一同位素质量: 411.29981083
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C24H37N5O/c1-5-29-20(3)24(19(2)25-29)18-26-12-6-7-22(17-26)28-15-13-27(14-16-28)21-8-10-23(30-4)11-9-21/h8-11,22H,5-7,12-18H2,1-4H3
• InChIKey: NYHKUQPVBOTLDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine
• IUPAC传统名: 1-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}-4-(4-methoxyphenyl)piperazine
• 别名: 1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-4-(4-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1984956
• LogD (pH = 7.4): 1.5490452
• Log P: 3.0950196
• 摩尔折射率: 136.236 cm^3
• 极化性: 47.52946 Å^3
• 极化表面积: 36.77 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: 3.02
• LOG S: -3.3
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 4