(3R,5R)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 411943
• 分子式: C16H25N5O4S
• 平均质量: 383.4658
• 单一同位素质量: 383.16272531
• SMILES: n1c(noc1CNC(=O)[C@@H]1C[C@@H](C(=O)N2CCOCC2)CNC1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)[C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C16H25N5O4S/c1-26-10-13-19-14(25-20-13)9-18-15(22)11-6-12(8-17-7-11)16(23)21-2-4-24-5-3-21/h11-12,17H,2-10H2,1H3,(H,18,22)/t11-,12-/m1/s1
• InChIKey: BKUBVNZEDTXPBS-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.582512
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.1187572
• LogD (pH = 7.4): -2.5704732
• Log P: -1.009315
• 摩尔折射率: 98.0765 cm^3
• 极化性: 37.586273 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.17
• LOG S: -2.31
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 6