1-(carbamoylmethyl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 575105
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: N(C(=O)C1CCN(CC(=O)N)CC1)(Cc1sc(cc1)C)Cc1ccncc1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N(Cc1ccc(s1)C)Cc1ccncc1
• InChI: InChI=1S/C20H26N4O2S/c1-15-2-3-18(27-15)13-24(12-16-4-8-22-9-5-16)20(26)17-6-10-23(11-7-17)14-19(21)25/h2-5,8-9,17H,6-7,10-14H2,1H3,(H2,21,25)
• InChIKey: BKFOVQRCZQRVRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.917683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47562116
• LogD (pH = 7.4): 1.138905
• Log P: 1.3647463
• 摩尔折射率: 106.9069 cm^3
• 极化性: 41.0731 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.31
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 7