1-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one

• ChemBase编号: 756668
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1(nccc1CCC(=O)N1CCN(C2CN3CCC2CC3)CC1)C
• Canonical SMILES: O=C(N1CCN(CC1)C1CN2CCC1CC2)CCc1ccnn1C
• InChI: InChI=1S/C18H29N5O/c1-20-16(4-7-19-20)2-3-18(24)23-12-10-22(11-13-23)17-14-21-8-5-15(17)6-9-21/h4,7,15,17H,2-3,5-6,8-14H2,1H3
• InChIKey: FFALOXOUECHKRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one
• IUPAC传统名: 1-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-3-(2-methylpyrazol-3-yl)propan-1-one
• 别名: 3-{4-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]piperazin-1-yl}quinuclidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.72365
• LogD (pH = 7.4): -1.8310633
• Log P: 0.11069459
• 摩尔折射率: 106.5375 cm^3
• 极化性: 36.75393 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.09
• LOG S: -2.85
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4