N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-3-carboxamide

• ChemBase编号: 716899
• 分子式: C27H34N2O2S
• 平均质量: 450.63606
• 单一同位素质量: 450.23409934
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(C(=O)CC2=CCCCC2)CC1)Cc1ccccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1cscc1)C)Cc1ccccc1)CC1=CCCCC1
• InChI: InChI=1S/C27H34N2O2S/c1-28(27(31)24-14-17-32-20-24)25(18-21-8-4-2-5-9-21)23-12-15-29(16-13-23)26(30)19-22-10-6-3-7-11-22/h2,4-5,8-10,14,17,20,23,25H,3,6-7,11-13,15-16,18-19H2,1H3
• InChIKey: UFSTWAOHVLOILU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-3-carboxamide
• 别名: N-{1-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7354064
• LogD (pH = 7.4): 4.735407
• Log P: 4.735407
• 摩尔折射率: 132.241 cm^3
• 极化性: 50.39059 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.9
• LOG S: -5.38
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7