methyl(2-phenylethyl){[3-({1-[4-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine

• ChemBase编号: 679315
• 分子式: C31H34N4O2
• 平均质量: 494.62726
• 单一同位素质量: 494.26817635
• SMILES: C(=O)(N1CCC(Oc2cc(CN(CCc3ccccc3)C)ccc2)CC1)c1ccc(n2nccc2)cc1
• Canonical SMILES: CN(Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc(cc1)n1cccn1)CCc1ccccc1
• InChI: InChI=1S/C31H34N4O2/c1-33(20-15-25-7-3-2-4-8-25)24-26-9-5-10-30(23-26)37-29-16-21-34(22-17-29)31(36)27-11-13-28(14-12-27)35-19-6-18-32-35/h2-14,18-19,23,29H,15-17,20-22,24H2,1H3
• InChIKey: XIEXEFNHGSHWDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(2-phenylethyl){[3-({1-[4-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine
• IUPAC传统名: methyl(2-phenylethyl){[3-({1-[4-(pyrazol-1-yl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}amine
• 别名: N-methyl-2-phenyl-N-[3-({1-[4-(1H-pyrazol-1-yl)benzoyl]-4-piperidinyl}oxy)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6514174
• LogD (pH = 7.4): 3.1034212
• Log P: 4.963799
• 摩尔折射率: 149.186 cm^3
• 极化性: 57.42992 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.99
• LOG S: -6.7
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9