N-(1-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-3-carboxamide

• ChemBase编号: 360592
• 分子式: C28H30N2O4S
• 平均质量: 490.6138
• 单一同位素质量: 490.19262845
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(C(=O)Cc2cc3c(OCO3)cc2)CC1)Cc1ccccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1cscc1)C)Cc1ccccc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H30N2O4S/c1-29(28(32)23-11-14-35-18-23)24(15-20-5-3-2-4-6-20)22-9-12-30(13-10-22)27(31)17-21-7-8-25-26(16-21)34-19-33-25/h2-8,11,14,16,18,22,24H,9-10,12-13,15,17,19H2,1H3
• InChIKey: SKQGDJFRVXSPNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-(1-{1-[2-(2H-1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl}-2-phenylethyl)-N-methylthiophene-3-carboxamide
• 别名: N-{1-[1-(1,3-benzodioxol-5-ylacetyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.296456
• LogD (pH = 7.4): 4.296456
• Log P: 4.296456
• 摩尔折射率: 136.1025 cm^3
• 极化性: 52.37457 Å^3
• 极化表面积: 59.08 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: 4.84
• LOG S: -4.25
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7