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

• ChemBase编号: 469558
• 分子式: C27H34N2O2S
• 平均质量: 450.63606
• 单一同位素质量: 450.23409934
• SMILES: C(=O)(N(C(C1CCN(C(=O)CC2=CCCCC2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1)CC1=CCCCC1
• InChI: InChI=1S/C27H34N2O2S/c1-28(27(31)25-13-8-18-32-25)24(19-21-9-4-2-5-10-21)23-14-16-29(17-15-23)26(30)20-22-11-6-3-7-12-22/h2,4-5,8-11,13,18,23-24H,3,6-7,12,14-17,19-20H2,1H3
• InChIKey: LFRDKIJVLUMABV-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-2-carboxamide
• IUPAC传统名: N-(1-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-2-carboxamide
• 别名: N-{1-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.867846
• LogD (pH = 7.4): 4.8678465
• Log P: 4.8678465
• 摩尔折射率: 132.0251 cm^3
• 极化性: 50.396202 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: -5.86
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7