1,3-dimethyl-N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 770813
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC(Oc1ccc(CN2CCC(CC2)c2ccccc2)cc1)C
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCC(CC1)c1ccccc1)CNC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C27H34N4O2/c1-20-17-26(30(3)29-20)27(32)28-18-21(2)33-25-11-9-22(10-12-25)19-31-15-13-24(14-16-31)23-7-5-4-6-8-23/h4-12,17,21,24H,13-16,18-19H2,1-3H3,(H,28,32)
• InChIKey: MVBNFDNZFMYOOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-(2-{4-[(4-phenylpiperidin-1-yl)methyl]phenoxy}propyl)pyrazole-3-carboxamide
• 别名: 1,3-dimethyl-N-(2-{4-[(4-phenyl-1-piperidinyl)methyl]phenoxy}propyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.423578
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6043503
• LogD (pH = 7.4): 2.2028286
• Log P: 3.8000042
• 摩尔折射率: 143.7048 cm^3
• 极化性: 50.660015 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.49
• LOG S: -6.76
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8