[(4-{2-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 620030
• 分子式: C26H34N4O2S
• 平均质量: 466.63876
• 单一同位素质量: 466.24024735
• SMILES: c1(C(=O)N2C(CCOc3ccc(CN(Cc4sccc4)C)cc3)CCCC2)n(nc(c1)C)C
• Canonical SMILES: CN(Cc1cccs1)Cc1ccc(cc1)OCCC1CCCCN1C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C26H34N4O2S/c1-20-17-25(29(3)27-20)26(31)30-14-5-4-7-22(30)13-15-32-23-11-9-21(10-12-23)18-28(2)19-24-8-6-16-33-24/h6,8-12,16-17,22H,4-5,7,13-15,18-19H2,1-3H3
• InChIKey: XJFWXESSSVNBTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-{2-[1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: [(4-{2-[1-(2,5-dimethylpyrazole-3-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• 别名: 1-[4-(2-{1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-2-piperidinyl}ethoxy)phenyl]-N-methyl-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1021484
• LogD (pH = 7.4): 2.8600035
• Log P: 3.9433634
• 摩尔折射率: 145.5772 cm^3
• 极化性: 51.22295 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: 4.12
• LOG S: -5.4
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9