N-(3-methylphenyl)-3-{1-[4-(thiophen-2-yl)butanoyl]piperidin-4-yl}propanamide

• ChemBase编号: 474203
• 分子式: C23H30N2O2S
• 平均质量: 398.5615
• 单一同位素质量: 398.20279921
• SMILES: N1(C(=O)CCCc2sccc2)CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)CCCc1cccs1
• InChI: InChI=1S/C23H30N2O2S/c1-18-5-2-6-20(17-18)24-22(26)11-10-19-12-14-25(15-13-19)23(27)9-3-7-21-8-4-16-28-21/h2,4-6,8,16-17,19H,3,7,9-15H2,1H3,(H,24,26)
• InChIKey: VBIVRZMRBWEFAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylphenyl)-3-{1-[4-(thiophen-2-yl)butanoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-methylphenyl)-3-{1-[4-(thiophen-2-yl)butanoyl]piperidin-4-yl}propanamide
• 别名: N-(3-methylphenyl)-3-{1-[4-(2-thienyl)butanoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.707426
• LogD (pH = 7.4): 4.7074265
• Log P: 4.7074265
• 摩尔折射率: 116.1036 cm^3
• 极化性: 44.11059 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.59
• LOG S: -6.48
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8