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

• ChemBase编号: 744430
• 分子式: C26H34N4O2S
• 平均质量: 466.63876
• 单一同位素质量: 466.24024735
• SMILES: n1(nc(cc1C)C)CCC(=O)N1CCC(Oc2cc(CN(Cc3cscc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C26H34N4O2S/c1-20-15-21(2)30(27-20)13-9-26(31)29-11-7-24(8-12-29)32-25-6-4-5-22(16-25)17-28(3)18-23-10-14-33-19-23/h4-6,10,14-16,19,24H,7-9,11-13,17-18H2,1-3H3
• InChIKey: JXYDDNBMFUGRPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-1-[4-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]propan-1-one
• 别名: 1-[3-({1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-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): 0.6075367
• LogD (pH = 7.4): 2.383293
• Log P: 3.185966
• 摩尔折射率: 145.3475 cm^3
• 极化性: 51.430794 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: 3.3
• LOG S: -5.1
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9