2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 350337
• 分子式: C25H32N4O2S
• 平均质量: 452.61218
• 单一同位素质量: 452.22459728
• SMILES: n1(nc(cc1C)C)CC(=O)N1CCC(Oc2cc(CN(Cc3sccc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OC1CCN(CC1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C25H32N4O2S/c1-19-14-20(2)29(26-19)18-25(30)28-11-9-22(10-12-28)31-23-7-4-6-21(15-23)16-27(3)17-24-8-5-13-32-24/h4-8,13-15,22H,9-12,16-18H2,1-3H3
• InChIKey: HSMVYYGMGDAHQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-[4-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]ethanone
• 别名: 1-[3-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}oxy)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): 0.31467256
• LogD (pH = 7.4): 2.0852187
• Log P: 3.0813928
• 摩尔折射率: 140.4322 cm^3
• 极化性: 49.591988 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 3.38
• LOG S: -4.78
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8