N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide

• ChemBase编号: 398875
• 分子式: C25H30N2O2S
• 平均质量: 422.5829
• 单一同位素质量: 422.20279921
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(C(=O)C2=CCCC2)CC1)Cc1ccccc1)C
• Canonical SMILES: O=C(C1=CCCC1)N1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1
• InChI: InChI=1S/C25H30N2O2S/c1-26(24(28)22-13-16-30-18-22)23(17-19-7-3-2-4-8-19)20-11-14-27(15-12-20)25(29)21-9-5-6-10-21/h2-4,7-9,13,16,18,20,23H,5-6,10-12,14-15,17H2,1H3
• InChIKey: RBHYFDMGVWBGQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide
• 别名: N-{1-[1-(1-cyclopenten-1-ylcarbonyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3582025
• LogD (pH = 7.4): 4.358204
• Log P: 4.358204
• 摩尔折射率: 123.0908 cm^3
• 极化性: 46.706528 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.82
• LOG S: -5.75
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6