N-(3-methanesulfonamidophenyl)-4-methoxy-4-(prop-2-en-1-yl)piperidine-1-carboxamide

• ChemBase编号: 532484
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CCC(CC2)(OC)CC=C)ccc1)C
• Canonical SMILES: C=CCC1(OC)CCN(CC1)C(=O)Nc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C17H25N3O4S/c1-4-8-17(24-2)9-11-20(12-10-17)16(21)18-14-6-5-7-15(13-14)19-25(3,22)23/h4-7,13,19H,1,8-12H2,2-3H3,(H,18,21)
• InChIKey: NDOOYPFRCFUIFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methanesulfonamidophenyl)-4-methoxy-4-(prop-2-en-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-methanesulfonamidophenyl)-4-methoxy-4-(prop-2-en-1-yl)piperidine-1-carboxamide
• 别名: 4-allyl-4-methoxy-N-{3-[(methylsulfonyl)amino]phenyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.481783
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.60272765
• LogD (pH = 7.4): 0.5995951
• Log P: 0.6027678
• 摩尔折射率: 98.3571 cm^3
• 极化性: 37.980526 Å^3
• 极化表面积: 87.74 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: 2
• Log P: 1.66
• LOG S: -3.3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5