N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-(oxan-4-yl)piperidine-4-carboxamide

• ChemBase编号: 609438
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)C1CCN(CC1)C1CCOCC1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C19H26N4O2S/c1-22(13-14-2-3-17-18(12-14)21-26-20-17)19(24)15-4-8-23(9-5-15)16-6-10-25-11-7-16/h2-3,12,15-16H,4-11,13H2,1H3
• InChIKey: KZVPZKQGRFLDKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-(oxan-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-(oxan-4-yl)piperidine-4-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6713021
• LogD (pH = 7.4): -0.45072392
• Log P: 1.7329779
• 摩尔折射率: 103.5561 cm^3
• 极化性: 40.69917 Å^3
• 极化表面积: 58.56 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.7
• 极化表面积: 58.56 Å^2