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

• ChemBase编号: 378210
• 分子式: C27H28N2O4S
• 平均质量: 476.58722
• 单一同位素质量: 476.17697839
• SMILES: C(=O)(N(C(C1CCN(C(=O)c2cc3c(OCO3)cc2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: CN(C(=O)c1cccs1)C(C1CCN(CC1)C(=O)c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C27H28N2O4S/c1-28(27(31)25-8-5-15-34-25)22(16-19-6-3-2-4-7-19)20-11-13-29(14-12-20)26(30)21-9-10-23-24(17-21)33-18-32-23/h2-10,15,17,20,22H,11-14,16,18H2,1H3
• InChIKey: VVVHDRXMJAWOHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-{1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-2-carboxamide
• 别名: N-{1-[1-(1,3-benzodioxol-5-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): 4.44873
• LogD (pH = 7.4): 4.44873
• Log P: 4.44873
• 摩尔折射率: 131.8352 cm^3
• 极化性: 50.328403 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: 3.16
• LOG S: -5.0
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6