N-(2-ethyl-1,3-dihydroxypropan-2-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 463339
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)NC(CO)(CO)CC
• Canonical SMILES: CCC(NC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)(CO)CO
• InChI: InChI=1S/C22H36N4O3/c1-2-22(16-27,17-28)24-21(29)19-6-4-10-26(15-19)20-7-11-25(12-8-20)14-18-5-3-9-23-13-18/h3,5,9,13,19-20,27-28H,2,4,6-8,10-12,14-17H2,1H3,(H,24,29)
• InChIKey: IYLGZPQEUCOFGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethyl-1,3-dihydroxypropan-2-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-ethyl-1,3-dihydroxypropan-2-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-[1,1-bis(hydroxymethyl)propyl]-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.3034935
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.7349434
• LogD (pH = 7.4): -2.7280416
• Log P: -0.14781006
• 摩尔折射率: 114.2587 cm^3
• 极化性: 44.778244 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.3
• LOG S: -2.42
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 8