N-[(1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide

• ChemBase编号: 570419
• 分子式: C22H28N4O4S
• 平均质量: 444.54712
• 单一同位素质量: 444.1831264
• SMILES: c1(ncc(s1)CN1CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1CCCN(C1)Cc1cnc(s1)N1CCOCC1
• InChI: InChI=1S/C22H28N4O4S/c27-21(17-3-4-19-20(10-17)30-15-29-19)23-11-16-2-1-5-25(13-16)14-18-12-24-22(31-18)26-6-8-28-9-7-26/h3-4,10,12,16H,1-2,5-9,11,13-15H2,(H,23,27)
• InChIKey: BORMWNAXNVUJTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• IUPAC传统名: N-[(1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-yl)methyl]-2H-1,3-benzodioxole-5-carboxamide
• 别名: N-[(1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinyl)methyl]-1,3-benzodioxole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.616135
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.26973677
• LogD (pH = 7.4): 1.5022038
• Log P: 2.289258
• 摩尔折射率: 118.5518 cm^3
• 极化性: 45.20762 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.72
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 6