({3-[(1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}piperidin-4-yl)oxy]phenyl}methyl)(methyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 403808
• 分子式: C31H36N4O2S
• 平均质量: 528.70814
• 单一同位素质量: 528.25589741
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CCC(Oc3cc(CN(Cc4cscc4)C)ccc3)CC2)cc1
• Canonical SMILES: CN(Cc1ccsc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C31H36N4O2S/c1-23-17-24(2)35(32-23)21-25-7-9-28(10-8-25)31(36)34-14-11-29(12-15-34)37-30-6-4-5-26(18-30)19-33(3)20-27-13-16-38-22-27/h4-10,13,16-18,22,29H,11-12,14-15,19-21H2,1-3H3
• InChIKey: CDIDJGURXYNDLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({3-[(1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}piperidin-4-yl)oxy]phenyl}methyl)(methyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: ({3-[(1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}piperidin-4-yl)oxy]phenyl}methyl)(methyl)(thiophen-3-ylmethyl)amine
• 别名: 1-{3-[(1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-piperidinyl)oxy]phenyl}-N-methyl-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2748594
• LogD (pH = 7.4): 4.0503564
• Log P: 4.853026
• 摩尔折射率: 166.4323 cm^3
• 极化性: 58.883686 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.02
• LOG S: -7.12
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9