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

• ChemBase编号: 396692
• 分子式: C27H30N2O3S
• 平均质量: 462.6037
• 单一同位素质量: 462.19771383
• SMILES: C(=O)(N(C(C1CCN(Cc2cc3c(OCO3)cc2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: CN(C(=O)c1cccs1)C(C1CCN(CC1)Cc1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C27H30N2O3S/c1-28(27(30)26-8-5-15-33-26)23(16-20-6-3-2-4-7-20)22-11-13-29(14-12-22)18-21-9-10-24-25(17-21)32-19-31-24/h2-10,15,17,22-23H,11-14,16,18-19H2,1H3
• InChIKey: KKQWVAZEHYHXAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-{1-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-2-carboxamide
• 别名: N-{1-[1-(1,3-benzodioxol-5-ylmethyl)-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): 2.4739406
• LogD (pH = 7.4): 4.2479386
• Log P: 5.0921345
• 摩尔折射率: 131.5061 cm^3
• 极化性: 50.846947 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.29
• LOG S: -3.99
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7