N-(cyclopropylmethyl)-4-[(3-methoxypiperidin-1-yl)sulfonyl]benzamide

• ChemBase编号: 393289
• 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)c1ccc(C(=O)NCC2CC2)cc1
• Canonical SMILES: COC1CCCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)NCC1CC1
• InChI: InChI=1S/C17H24N2O4S/c1-23-15-3-2-10-19(12-15)24(21,22)16-8-6-14(7-9-16)17(20)18-11-13-4-5-13/h6-9,13,15H,2-5,10-12H2,1H3,(H,18,20)
• InChIKey: ZOLUUTJZEOMKCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-4-[(3-methoxypiperidin-1-yl)sulfonyl]benzamide
• IUPAC传统名: N-(cyclopropylmethyl)-4-(3-methoxypiperidin-1-ylsulfonyl)benzamide
• 别名: N-(cyclopropylmethyl)-4-[(3-methoxy-1-piperidinyl)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.983691
• 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: 36.128036 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: 1.54
• LOG S: -3.08
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5