4-[(3R,5R)-5-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}piperidine-3-carbonyl]morpholine

• ChemBase编号: 377078
• 分子式: C20H32N6O3
• 平均质量: 404.50648
• 单一同位素质量: 404.25358891
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)N2CCOCC2)CNC1)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)[C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H32N6O3/c1-23-3-2-22-18(23)15-24-4-6-25(7-5-24)19(27)16-12-17(14-21-13-16)20(28)26-8-10-29-11-9-26/h2-3,16-17,21H,4-15H2,1H3/t16-,17-/m1/s1
• InChIKey: MNNGOBFNDAJUDX-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,5R)-5-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine-1-carbonyl}piperidine-3-carbonyl]morpholine
• IUPAC传统名: 4-[(3R,5R)-5-{4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl}piperidine-3-carbonyl]morpholine
• 别名: 4-{[(3R*,5R*)-5-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-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): -5.41075
• LogD (pH = 7.4): -3.352455
• Log P: -1.7729247
• 摩尔折射率: 109.1541 cm^3
• 极化性: 42.38351 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.85
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 4