N-(3-methylphenyl)-3-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 509588
• 分子式: C21H28N2OS
• 平均质量: 356.52482
• 单一同位素质量: 356.19223453
• SMILES: s1c(ccc1C)CN1CCC(CCC(=O)Nc2cc(ccc2)C)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)Cc1ccc(s1)C
• InChI: InChI=1S/C21H28N2OS/c1-16-4-3-5-19(14-16)22-21(24)9-7-18-10-12-23(13-11-18)15-20-8-6-17(2)25-20/h3-6,8,14,18H,7,9-13,15H2,1-2H3,(H,22,24)
• InChIKey: XPEFVANYEBVTGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylphenyl)-3-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-methylphenyl)-3-{1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(3-methylphenyl)-3-{1-[(5-methyl-2-thienyl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.218753
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7563637
• LogD (pH = 7.4): 3.0819252
• Log P: 5.127389
• 摩尔折射率: 107.4234 cm^3
• 极化性: 40.670467 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.8
• LOG S: -5.34
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6