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

• ChemBase编号: 455831
• 分子式: C19H30N6O3
• 平均质量: 390.4799
• 单一同位素质量: 390.23793885
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)[C@@H]2C[C@H](C(=O)N3CCOCC3)CNC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nncn1C)[C@H]1CNC[C@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H30N6O3/c1-23-13-21-22-17(23)14-2-4-24(5-3-14)18(26)15-10-16(12-20-11-15)19(27)25-6-8-28-9-7-25/h13-16,20H,2-12H2,1H3/t15-,16+/m1/s1
• InChIKey: XDFLRDVKQJWGCT-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,5R)-5-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]piperidine-3-carbonyl]morpholine
• IUPAC传统名: 4-[(3S,5R)-5-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]piperidine-3-carbonyl]morpholine
• 别名: 4-[((3S*,5R*)-5-{[4-(4-methyl-4H-1,2,4-triazol-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): -5.020439
• LogD (pH = 7.4): -3.5439749
• Log P: -1.9853685
• 摩尔折射率: 105.6175 cm^3
• 极化性: 40.006577 Å^3
• 极化表面积: 92.59 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: 6
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.44
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3