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

• ChemBase编号: 344606
• 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)c2cc3c(OCCO3)cc2)CC1)Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cscc1)C(C1CCN(CC1)C(=O)c1ccc2c(c1)OCCO2)Cc1ccccc1
• InChI: InChI=1S/C28H30N2O4S/c1-29(27(31)23-11-16-35-19-23)24(17-20-5-3-2-4-6-20)21-9-12-30(13-10-21)28(32)22-7-8-25-26(18-22)34-15-14-33-25/h2-8,11,16,18-19,21,24H,9-10,12-15,17H2,1H3
• InChIKey: FRJCBGVHGIOZKI-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-3-carboxamide
• IUPAC传统名: N-{1-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide
• 别名: N-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-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): 4.2061896
• LogD (pH = 7.4): 4.2061896
• Log P: 4.2061896
• 摩尔折射率: 137.2416 cm^3
• 极化性: 52.16373 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: -5.82
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6