N-{[(3S,4S)-3-hydroxy-1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-4-yl]methyl}pyrrolidine-1-carboxamide

• ChemBase编号: 400417
• 分子式: C19H36N4O3
• 平均质量: 368.51414
• 单一同位素质量: 368.27874103
• SMILES: C(=O)(N1CCCC1)NC[C@H]1[C@@H](CN(CC(N2CCOCC2)(C)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1CNC(=O)N1CCCC1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C19H36N4O3/c1-19(2,23-9-11-26-12-10-23)15-21-8-5-16(17(24)14-21)13-20-18(25)22-6-3-4-7-22/h16-17,24H,3-15H2,1-2H3,(H,20,25)/t16-,17+/m0/s1
• InChIKey: VKWHEFQKKKVUOQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-4-yl]methyl}pyrrolidine-1-carboxamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-[2-methyl-2-(morpholin-4-yl)propyl]piperidin-4-yl]methyl}pyrrolidine-1-carboxamide
• 别名: N-{[(3S*,4S*)-3-hydroxy-1-(2-methyl-2-morpholin-4-ylpropyl)piperidin-4-yl]methyl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.492542
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.698017
• LogD (pH = 7.4): -2.2609296
• Log P: -0.33565244
• 摩尔折射率: 103.0561 cm^3
• 极化性: 40.259567 Å^3
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.24
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 5