N-[(3-methoxyphenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 761151
• 分子式: C22H28N2O3S
• 平均质量: 400.53432
• 单一同位素质量: 400.18206377
• SMILES: C(=O)(c1c(ccs1)C)N1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C22H28N2O3S/c1-16-10-12-28-21(16)22(26)24-11-4-6-17(15-24)8-9-20(25)23-14-18-5-3-7-19(13-18)27-2/h3,5,7,10,12-13,17H,4,6,8-9,11,14-15H2,1-2H3,(H,23,25)
• InChIKey: UEEMMGNWRKLKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]propanamide
• 别名: N-(3-methoxybenzyl)-3-{1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.150361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4653108
• LogD (pH = 7.4): 3.4653108
• Log P: 3.4653108
• 摩尔折射率: 112.1366 cm^3
• 极化性: 42.758648 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.97
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6