N-(cyclopropylmethyl)-3-[(3-methoxypiperidin-1-yl)sulfonyl]benzamide

• ChemBase编号: 557000
• 分子式: C17H24N2O4S
• 平均质量: 352.44846
• 单一同位素质量: 352.14567826
• SMILES: S(=O)(=O)(N1CC(OC)CCC1)c1cc(C(=O)NCC2CC2)ccc1
• Canonical SMILES: COC1CCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCC1CC1
• InChI: InChI=1S/C17H24N2O4S/c1-23-15-5-3-9-19(12-15)24(21,22)16-6-2-4-14(10-16)17(20)18-11-13-7-8-13/h2,4,6,10,13,15H,3,5,7-9,11-12H2,1H3,(H,18,20)
• InChIKey: SKQZSEDJIWDRIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-3-[(3-methoxypiperidin-1-yl)sulfonyl]benzamide
• IUPAC传统名: N-(cyclopropylmethyl)-3-(3-methoxypiperidin-1-ylsulfonyl)benzamide
• 别名: N-(cyclopropylmethyl)-3-[(3-methoxypiperidin-1-yl)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.007795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3001112
• LogD (pH = 7.4): 1.3001113
• Log P: 1.3001114
• 摩尔折射率: 92.1811 cm^3
• 极化性: 36.127537 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 1.49
• LOG S: -3.04
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5