N-(1-{1-[4-(1H-imidazol-1-yl)benzoyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-3-carboxamide

• ChemBase编号: 825862
• 分子式: C29H30N4O2S
• 平均质量: 498.6391
• 单一同位素质量: 498.20894722
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(C(=O)c2ccc(n3cncc3)cc2)CC1)Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cscc1)C(C1CCN(CC1)C(=O)c1ccc(cc1)n1cncc1)Cc1ccccc1
• InChI: InChI=1S/C29H30N4O2S/c1-31(28(34)25-13-18-36-20-25)27(19-22-5-3-2-4-6-22)23-11-15-32(16-12-23)29(35)24-7-9-26(10-8-24)33-17-14-30-21-33/h2-10,13-14,17-18,20-21,23,27H,11-12,15-16,19H2,1H3
• InChIKey: BKKLSSRVIBUEIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9808834
• LogD (pH = 7.4): 4.423673
• Log P: 4.4562216
• 摩尔折射率: 154.2326 cm^3
• 极化性: 54.931618 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: 3.16
• LOG S: -6.66
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7