6-{[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 446641
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(N2CCC(CC2)O)CC1)C(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)Cc1ccc(c(=O)[nH]1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C27H36N4O3/c32-22-12-16-31(17-13-22)21-10-14-30(15-11-21)18-20-8-9-24(26(33)28-20)27(34)29-25-7-3-5-19-4-1-2-6-23(19)25/h1-2,4,6,8-9,21-22,25,32H,3,5,7,10-18H2,(H,28,33)(H,29,34)
• InChIKey: STJCOAWIOWSHMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]methyl}-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyridine-3-carboxamide
• 别名: 6-[(4-hydroxy-1,4'-bipiperidin-1'-yl)methyl]-2-oxo-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.313559
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0237064
• LogD (pH = 7.4): -1.3974919
• Log P: 0.5578625
• 摩尔折射率: 135.8979 cm^3
• 极化性: 51.612602 Å^3

Provided by Chembridge

• 极化表面积: 88.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 3
• Log P: 0.41
• LOG S: -4.5