3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide

• ChemBase编号: 647003
• 分子式: C22H24F2N4OS
• 平均质量: 430.5139664
• 单一同位素质量: 430.16388885
• SMILES: c12c(nsn1)ccc(c2)CN1CC(CCC(=O)NCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(NCc1ccc(c(c1)F)F)CCC1CCCN(C1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C22H24F2N4OS/c23-18-6-3-16(10-19(18)24)12-25-22(29)8-5-15-2-1-9-28(13-15)14-17-4-7-20-21(11-17)27-30-26-20/h3-4,6-7,10-11,15H,1-2,5,8-9,12-14H2,(H,25,29)
• InChIKey: SFMFZSUOQMYHCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
• 别名: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-piperidinyl]-N-(3,4-difluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.307848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7380751
• LogD (pH = 7.4): 3.5082445
• Log P: 4.2691164
• 摩尔折射率: 114.3284 cm^3
• 极化性: 44.132484 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -4.92
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7