1-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-3-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 721685
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: n1(c(ncc1)C)CCC(=O)N1CCN(C2CN3CCC2CC3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CN2CCC1CC2)CCn1ccnc1C
• InChI: InChI=1S/C18H29N5O/c1-15-19-5-9-21(15)8-4-18(24)23-12-10-22(11-13-23)17-14-20-6-2-16(17)3-7-20/h5,9,16-17H,2-4,6-8,10-14H2,1H3
• InChIKey: XZZDMNUBFFKJPF-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-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-(4-{1-azabicyclo[2.2.2]octan-3-yl}piperazin-1-yl)-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: 3-{4-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-1-piperazinyl}quinuclidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.067004
• LogD (pH = 7.4): -2.4057798
• Log P: -0.22030927
• 摩尔折射率: 94.7702 cm^3
• 极化性: 36.763943 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: -0.3
• LOG S: -2.67
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4