N-methyl-N-{2-phenyl-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl}-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 351824
• 分子式: C28H34N4O2S
• 平均质量: 490.66016
• 单一同位素质量: 490.24024735
• SMILES: c1(C(=O)N2CCC(C(N(C(=O)Cn3nccc3)C)Cc3ccccc3)CC2)scc2c1CCCC2
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1scc2c1CCCC2)Cc1ccccc1)C)Cn1cccn1
• InChI: InChI=1S/C28H34N4O2S/c1-30(26(33)19-32-15-7-14-29-32)25(18-21-8-3-2-4-9-21)22-12-16-31(17-13-22)28(34)27-24-11-6-5-10-23(24)20-35-27/h2-4,7-9,14-15,20,22,25H,5-6,10-13,16-19H2,1H3
• InChIKey: XGMMEPVGFOZZIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{2-phenyl-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl}-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-methyl-N-{2-phenyl-1-[1-(4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl)piperidin-4-yl]ethyl}-2-(pyrazol-1-yl)acetamide
• 别名: N-methyl-N-{2-phenyl-1-[1-(4,5,6,7-tetrahydro-2-benzothien-1-ylcarbonyl)-4-piperidinyl]ethyl}-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.525899
• LogD (pH = 7.4): 4.52601
• Log P: 4.5260115
• 摩尔折射率: 151.2823 cm^3
• 极化性: 53.1919 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.11
• LOG S: -5.89
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7