N-(2-methanesulfonamidoethyl)-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 643283
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: S(=O)(=O)(NCCNC(=O)C1(Oc2ccc(cc2)C)CCNCC1)C
• Canonical SMILES: Cc1ccc(cc1)OC1(CCNCC1)C(=O)NCCNS(=O)(=O)C
• InChI: InChI=1S/C16H25N3O4S/c1-13-3-5-14(6-4-13)23-16(7-9-17-10-8-16)15(20)18-11-12-19-24(2,21)22/h3-6,17,19H,7-12H2,1-2H3,(H,18,20)
• InChIKey: MWPIOJNARQTCCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methanesulfonamidoethyl)-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-(2-methanesulfonamidoethyl)-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: 4-(4-methylphenoxy)-N-{2-[(methylsulfonyl)amino]ethyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.531758
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.574589
• LogD (pH = 7.4): -2.5635083
• Log P: -0.50313085
• 摩尔折射率: 91.5567 cm^3
• 极化性: 36.700066 Å^3
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.63
• LOG S: -2.33
• 极化表面积: 96.53 Å^2
• 可自由旋转的化学键: 6