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

• ChemBase编号: 742977
• 分子式: C19H30N6O3
• 平均质量: 390.4799
• 单一同位素质量: 390.23793885
• SMILES: n1c([nH]nc1C)C1CCN(C(=O)[C@@H]2C[C@H](C(=O)N3CCOCC3)CNC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(n1)C)[C@H]1CNC[C@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H30N6O3/c1-13-21-17(23-22-13)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/h14-16,20H,2-12H2,1H3,(H,21,22,23)/t15-,16+/m1/s1
• InChIKey: AYEJIKBMNSBQJG-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.356603
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.0552535
• LogD (pH = 7.4): -2.511959
• Log P: -1.4518402
• 摩尔折射率: 105.0357 cm^3
• 极化性: 39.999054 Å^3
• 极化表面积: 103.45 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: 2
• Log P: -0.94
• LOG S: -2.55
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 3