3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 607620
• 分子式: C24H28N4OS
• 平均质量: 420.57032
• 单一同位素质量: 420.19838254
• SMILES: c12c(nsn1)ccc(c2)CN1CCC(CCC(=O)N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCC1CCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C24H28N4OS/c29-24(28-14-11-20-3-1-2-4-21(20)17-28)8-6-18-9-12-27(13-10-18)16-19-5-7-22-23(15-19)26-30-25-22/h1-5,7,15,18H,6,8-14,16-17H2
• InChIKey: BEAVUMWEZNPKEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• 别名: 2-{3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]propanoyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5030363
• LogD (pH = 7.4): 3.2768757
• Log P: 4.1693234
• 摩尔折射率: 122.1789 cm^3
• 极化性: 47.76376 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.06
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5