1-(2-methoxyphenyl)-4-(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)piperazine

• ChemBase编号: 397382
• 分子式: C23H35N5O
• 平均质量: 397.5569
• 单一同位素质量: 397.28416077
• SMILES: n1[nH]c(cc1CN1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1)C(C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C23H35N5O/c1-18(2)21-15-19(24-25-21)16-26-10-6-7-20(17-26)27-11-13-28(14-12-27)22-8-4-5-9-23(22)29-3/h4-5,8-9,15,18,20H,6-7,10-14,16-17H2,1-3H3,(H,24,25)
• InChIKey: RRLKGRFPJIGWSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.830095
• LogD (pH = 7.4): 2.6238487
• Log P: 3.4521327
• 摩尔折射率: 120.1533 cm^3
• 极化性: 45.85093 Å^3
• 极化表面积: 47.63 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: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.75
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 4