N-{1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 463083
• 分子式: C15H24N4O3S2
• 平均质量: 372.50606
• 单一同位素质量: 372.12898265
• SMILES: c1(C(=O)N2CCC(NS(=O)(=O)C)CC2)sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C15H24N4O3S2/c1-24(21,22)17-12-4-8-19(9-5-12)15(20)13-10-16-14(23-13)11-18-6-2-3-7-18/h10,12,17H,2-9,11H2,1H3
• InChIKey: IUEBLRLSDIRLJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl}methanesulfonamide
• IUPAC传统名: N-{1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-4-yl}methanesulfonamide
• 别名: N-(1-{[2-(1-pyrrolidinylmethyl)-1,3-thiazol-5-yl]carbonyl}-4-piperidinyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.524101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0452495
• LogD (pH = 7.4): -1.0452543
• Log P: -0.99210566
• 摩尔折射率: 93.7596 cm^3
• 极化性: 36.70238 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.65
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4