N-methyl-N-(1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)thiophene-2-carboxamide

• ChemBase编号: 527086
• 分子式: C26H32N4O2S
• 平均质量: 464.62288
• 单一同位素质量: 464.22459728
• SMILES: C(=O)(N(C(C1CCN(C(=O)CCn2nc(cc2)C)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1)CCn1ccc(n1)C
• InChI: InChI=1S/C26H32N4O2S/c1-20-10-16-30(27-20)17-13-25(31)29-14-11-22(12-15-29)23(19-21-7-4-3-5-8-21)28(2)26(32)24-9-6-18-33-24/h3-10,16,18,22-23H,11-15,17,19H2,1-2H3
• InChIKey: DQJGGGGVVPLLMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)thiophene-2-carboxamide
• IUPAC传统名: N-methyl-N-(1-{1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)thiophene-2-carboxamide
• 别名: N-methyl-N-(1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}-2-phenylethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.441065
• LogD (pH = 7.4): 3.4421265
• Log P: 3.44214
• 摩尔折射率: 143.091 cm^3
• 极化性: 50.325806 Å^3
• 极化表面积: 58.44 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -5.28
• 极化表面积: 58.44 Å^2