N-{1-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 765812
• 分子式: C28H30N2O4S
• 平均质量: 490.6138
• 单一同位素质量: 490.19262845
• SMILES: C(=O)(N(C(C1CCN(C(=O)c2cc3c(OCCO3)cc2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: CN(C(=O)c1cccs1)C(C1CCN(CC1)C(=O)c1ccc2c(c1)OCCO2)Cc1ccccc1
• InChI: InChI=1S/C28H30N2O4S/c1-29(28(32)26-8-5-17-35-26)23(18-20-6-3-2-4-7-20)21-11-13-30(14-12-21)27(31)22-9-10-24-25(19-22)34-16-15-33-24/h2-10,17,19,21,23H,11-16,18H2,1H3
• InChIKey: CXZIHWTUKOBTIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-{1-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-2-carboxamide
• 别名: N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3386292
• LogD (pH = 7.4): 4.3386292
• Log P: 4.3386292
• 摩尔折射率: 137.0257 cm^3
• 极化性: 52.16924 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -5.31
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6