N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 520818
• 分子式: C22H29N3O4S
• 平均质量: 431.54836
• 单一同位素质量: 431.18787742
• SMILES: c1(nc(sc1)C)C(=O)N1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C22H29N3O4S/c1-15-24-19(14-30-15)22(27)25-10-4-5-16(13-25)6-9-21(26)23-12-17-7-8-18(28-2)11-20(17)29-3/h7-8,11,14,16H,4-6,9-10,12-13H2,1-3H3,(H,23,26)
• InChIKey: YQGQGFKCYCJTON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.888024
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0490415
• LogD (pH = 7.4): 2.0490446
• Log P: 2.0490446
• 摩尔折射率: 115.9458 cm^3
• 极化性: 44.4393 Å^3
• 极化表面积: 80.76 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: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -4.86
• 极化表面积: 80.76 Å^2
• 可自由旋转的化学键: 6