2-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]thiophene-3-sulfonamide

• ChemBase编号: 616646
• 分子式: C15H23N3O4S2
• 平均质量: 373.49082
• 单一同位素质量: 373.11299823
• SMILES: c1(c(S(=O)(=O)N)ccs1)C(=O)N1CCC(CN2CCOCC2)CC1
• Canonical SMILES: O=C(c1sccc1S(=O)(=O)N)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C15H23N3O4S2/c16-24(20,21)13-3-10-23-14(13)15(19)18-4-1-12(2-5-18)11-17-6-8-22-9-7-17/h3,10,12H,1-2,4-9,11H2,(H2,16,20,21)
• InChIKey: LQRAKPKIROYGOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]thiophene-3-sulfonamide
• IUPAC传统名: 2-[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]thiophene-3-sulfonamide
• 别名: 2-{[4-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-3-thiophenesulfonamide

理论计算性质

JChem

• 极化性: 36.428455 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.022766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2796142
• LogD (pH = 7.4): -0.54474634
• Log P: -0.21699223
• 摩尔折射率: 93.3212 cm^3

Provided by Chembridge

• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.45