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

• ChemBase编号: 473663
• 分子式: C25H31N5
• 平均质量: 401.54714
• 单一同位素质量: 401.25794602
• SMILES: n1(ncc(c1)CN1CC(N2CCN(CC2)c2ccccc2)CCC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C25H31N5/c1-3-8-23(9-4-1)28-14-16-29(17-15-28)25-12-7-13-27(21-25)19-22-18-26-30(20-22)24-10-5-2-6-11-24/h1-6,8-11,18,20,25H,7,12-17,19,21H2
• InChIKey: XMMHMPYAMMSWSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0908881
• LogD (pH = 7.4): 2.872183
• Log P: 4.22291
• 摩尔折射率: 124.7413 cm^3
• 极化性: 48.21626 Å^3
• 极化表面积: 27.54 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: 0
• Log P: 3.96
• LOG S: -4.16
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 5