3-{1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 532818
• 分子式: C20H35N5O
• 平均质量: 361.5248
• 单一同位素质量: 361.28416077
• SMILES: c1(c(n(nc1)CC)C)CN1CC(CCC(=O)N2CCN(CC2)C)CCC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCCC(C1)CCC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C20H35N5O/c1-4-25-17(2)19(14-21-25)16-23-9-5-6-18(15-23)7-8-20(26)24-12-10-22(3)11-13-24/h14,18H,4-13,15-16H2,1-3H3
• InChIKey: WJOOLFURTRWSEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2830844
• LogD (pH = 7.4): -0.13248347
• Log P: 1.1706356
• 摩尔折射率: 118.5491 cm^3
• 极化性: 41.08348 Å^3
• 极化表面积: 44.61 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: 1.49
• LOG S: -1.3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5