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

• ChemBase编号: 313610
• 分子式: C19H29N5O4
• 平均质量: 391.46466
• 单一同位素质量: 391.22195443
• SMILES: n1c(noc1C1CCC1)CN(C(=O)[C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCC1)C)[C@H]1CNC[C@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H29N5O4/c1-23(12-16-21-17(28-22-16)13-3-2-4-13)18(25)14-9-15(11-20-10-14)19(26)24-5-7-27-8-6-24/h13-15,20H,2-12H2,1H3/t14-,15+/m1/s1
• InChIKey: UJBJPAGPURPDHF-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2993076
• LogD (pH = 7.4): -1.7508473
• Log P: -0.19001667
• 摩尔折射率: 102.4932 cm^3
• 极化性: 39.216644 Å^3
• 极化表面积: 100.8 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: 7
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.87
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5