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

• ChemBase编号: 705997
• 分子式: C24H35N3O3S
• 平均质量: 445.618
• 单一同位素质量: 445.239913
• SMILES: n1c(csc1CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1)C(C)C
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C24H35N3O3S/c1-17(2)21-16-31-24(26-21)15-27-11-5-6-18(14-27)7-10-23(28)25-13-19-8-9-20(29-3)12-22(19)30-4/h8-9,12,16-18H,5-7,10-11,13-15H2,1-4H3,(H,25,28)
• InChIKey: XGKPQOTUDWNYDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.079907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5992315
• LogD (pH = 7.4): 3.2532082
• Log P: 3.6315928
• 摩尔折射率: 124.6679 cm^3
• 极化性: 48.59465 Å^3
• 极化表面积: 63.69 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: 3.72
• LOG S: -4.62
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7