2,3-dimethoxy-N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 374839
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: c1(C(=O)NCC2CN(Cc3sc(nc3)C)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)Cc1cnc(s1)C
• InChI: InChI=1S/C20H27N3O3S/c1-14-21-11-16(27-14)13-23-9-5-6-15(12-23)10-22-20(24)17-7-4-8-18(25-2)19(17)26-3/h4,7-8,11,15H,5-6,9-10,12-13H2,1-3H3,(H,22,24)
• InChIKey: ONKVGONZQODBKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 2,3-dimethoxy-N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl}methyl)benzamide
• 别名: 2,3-dimethoxy-N-({1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.821181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6998777
• LogD (pH = 7.4): 1.0736954
• Log P: 1.8999532
• 摩尔折射率: 107.1756 cm^3
• 极化性: 41.03589 Å^3
• 极化表面积: 63.69 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.76
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5