1-{1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-phenylpiperazine

• ChemBase编号: 395783
• 分子式: C25H37N5
• 平均质量: 407.59478
• 单一同位素质量: 407.30489621
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: C1CCC(CC1)c1n[nH]cc1CN1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H37N5/c1-3-8-21(9-4-1)25-22(18-26-27-25)19-28-13-7-12-24(20-28)30-16-14-29(15-17-30)23-10-5-2-6-11-23/h2,5-6,10-11,18,21,24H,1,3-4,7-9,12-17,19-20H2,(H,26,27)
• InChIKey: ZFHKXAXHLIVYKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.783402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4855917
• LogD (pH = 7.4): 3.253552
• Log P: 4.6861477
• 摩尔折射率: 125.8607 cm^3
• 极化性: 48.146206 Å^3
• 极化表面积: 38.4 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: 3
• 质子供体: 1
• Log P: 4.35
• LOG S: -4.21
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 5