1-(4-methoxyphenyl)-4-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}piperazine

• ChemBase编号: 702293
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(n(ccn1)C)CN1CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1nccn1C
• InChI: InChI=1S/C21H31N5O/c1-23-11-9-22-21(23)17-24-10-3-4-19(16-24)26-14-12-25(13-15-26)18-5-7-20(27-2)8-6-18/h5-9,11,19H,3-4,10,12-17H2,1-2H3
• InChIKey: DUKIOCBNLWNRPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-{1-[(1-methyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-4-{1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl}piperazine
• 别名: 1-(4-methoxyphenyl)-4-{1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.99927527
• LogD (pH = 7.4): 1.1392581
• Log P: 2.1577926
• 摩尔折射率: 110.0213 cm^3
• 极化性: 42.16736 Å^3
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.04
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 4