N-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 571450
• 分子式: C28H32N2OS
• 平均质量: 444.63148
• 单一同位素质量: 444.22353465
• SMILES: C(=O)(N(C(C1CCN(C2Cc3c(C2)cccc3)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C1Cc2c(C1)cccc2)Cc1ccccc1)C)c1cccs1
• InChI: InChI=1S/C28H32N2OS/c1-29(28(31)27-12-7-17-32-27)26(18-21-8-3-2-4-9-21)22-13-15-30(16-14-22)25-19-23-10-5-6-11-24(23)20-25/h2-12,17,22,25-26H,13-16,18-20H2,1H3
• InChIKey: GHEHYKYZOOJUDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-2-carboxamide
• 别名: N-{1-[1-(2,3-dihydro-1H-inden-2-yl)-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): 2.478168
• LogD (pH = 7.4): 3.7813632
• Log P: 5.857218
• 摩尔折射率: 133.474 cm^3
• 极化性: 51.20534 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.66
• LOG S: -5.83
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6