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

• ChemBase编号: 332032
• 分子式: C26H31N3O2S
• 平均质量: 449.60824
• 单一同位素质量: 449.21369825
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(C(=O)Cc2cn(cc2)C)CC1)Cc1ccccc1)C
• Canonical SMILES: Cn1ccc(c1)CC(=O)N1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1
• InChI: InChI=1S/C26H31N3O2S/c1-27-12-8-21(18-27)17-25(30)29-13-9-22(10-14-29)24(16-20-6-4-3-5-7-20)28(2)26(31)23-11-15-32-19-23/h3-8,11-12,15,18-19,22,24H,9-10,13-14,16-17H2,1-2H3
• InChIKey: WRZWARRSNZDQCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9767826
• LogD (pH = 7.4): 3.9767828
• Log P: 3.9767828
• 摩尔折射率: 129.9911 cm^3
• 极化性: 49.370884 Å^3
• 极化表面积: 45.55 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: 3
• 质子供体: 0
• Log P: 4.34
• LOG S: -5.38
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 7