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

• ChemBase编号: 675986
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c12c(nsn1)ccc(c2)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C20H28N4O2S/c25-20(21-13-17-2-1-11-26-17)6-4-15-7-9-24(10-8-15)14-16-3-5-18-19(12-16)23-27-22-18/h3,5,12,15,17H,1-2,4,6-11,13-14H2,(H,21,25)
• InChIKey: BVSKVKWBPZOLDV-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]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.714519
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.06641229
• LogD (pH = 7.4): 1.7074269
• Log P: 2.599875
• 摩尔折射率: 107.6147 cm^3
• 极化性: 42.539623 Å^3
• 极化表面积: 67.35 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: 2.6
• LOG S: -3.31
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7