3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-N-[(2,4-dimethoxyphenyl)methyl]propanamide

• ChemBase编号: 668373
• 分子式: C24H32N2O4S
• 平均质量: 444.58688
• 单一同位素质量: 444.20827851
• SMILES: c1(scc(c1)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1)C(=O)C
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C24H32N2O4S/c1-17(27)23-11-19(16-31-23)15-26-10-4-5-18(14-26)6-9-24(28)25-13-20-7-8-21(29-2)12-22(20)30-3/h7-8,11-12,16,18H,4-6,9-10,13-15H2,1-3H3,(H,25,28)
• InChIKey: FBIXUFFHGSQSBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[(5-acetylthiophen-3-yl)methyl]piperidin-3-yl}-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• 别名: 3-{1-[(5-acetyl-3-thienyl)methyl]-3-piperidinyl}-N-(2,4-dimethoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.726053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.034831
• LogD (pH = 7.4): 2.6588893
• Log P: 2.99527
• 摩尔折射率: 123.6323 cm^3
• 极化性: 47.78446 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.99
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8