1-[(4-{[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-phenylpiperidine

• ChemBase编号: 486418
• 分子式: C30H38N4O2
• 平均质量: 486.64832
• 单一同位素质量: 486.29947648
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(COc2ccc(CN3CCC(CC3)c3ccccc3)cc2)CCC1
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCCC(C1)COc1ccc(cc1)CN1CCC(CC1)c1ccccc1)C
• InChI: InChI=1S/C30H38N4O2/c1-23-19-29(32(2)31-23)30(35)34-16-6-7-25(21-34)22-36-28-12-10-24(11-13-28)20-33-17-14-27(15-18-33)26-8-4-3-5-9-26/h3-5,8-13,19,25,27H,6-7,14-18,20-22H2,1-2H3
• InChIKey: BFYOXINQNCLZGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-phenylpiperidine
• IUPAC传统名: 1-[(4-{[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]-4-phenylpiperidine
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-({4-[(4-phenyl-1-piperidinyl)methyl]phenoxy}methyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9201638
• LogD (pH = 7.4): 2.517174
• Log P: 4.117424
• 摩尔折射率: 156.3339 cm^3
• 极化性: 55.45878 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.43
• LOG S: -7.08
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7