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

• ChemBase编号: 499495
• 分子式: C19H29N5O4
• 平均质量: 391.46466
• 单一同位素质量: 391.22195443
• SMILES: n1c(noc1C)C1CCN(C(=O)[C@@H]2C[C@H](C(=O)N3CCOCC3)CNC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1noc(n1)C)[C@H]1CNC[C@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H29N5O4/c1-13-21-17(22-28-13)14-2-4-23(5-3-14)18(25)15-10-16(12-20-11-15)19(26)24-6-8-27-9-7-24/h14-16,20H,2-12H2,1H3/t15-,16+/m1/s1
• InChIKey: JESHAMMUUNPHJU-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,5R)-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]piperidine-3-carbonyl]morpholine
• IUPAC传统名: 4-[(3S,5R)-5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine-1-carbonyl]piperidine-3-carbonyl]morpholine
• 别名: 4-[((3S*,5R*)-5-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]carbonyl}piperidin-3-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.900923
• LogD (pH = 7.4): -2.352463
• Log P: -0.79163116
• 摩尔折射率: 102.7903 cm^3
• 极化性: 39.217934 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.77
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3