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

• ChemBase编号: 409015
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1([nH]nc(c1)C)CN1CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C21H31N5O/c1-17-14-18(23-22-17)15-24-9-3-4-20(16-24)26-12-10-25(11-13-26)19-5-7-21(27-2)8-6-19/h5-8,14,20H,3-4,9-13,15-16H2,1-2H3,(H,22,23)
• InChIKey: AJFNNBLBMOFFOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-4-{1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidin-3-yl}piperazine
• 别名: 1-(4-methoxyphenyl)-4-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• Acid pKa: 14.609154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61801225
• LogD (pH = 7.4): 1.1766376
• Log P: 2.3349755
• 摩尔折射率: 110.9992 cm^3
• 极化性: 42.16091 Å^3
• 极化表面积: 47.63 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.88
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 4