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

• ChemBase编号: 775930
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)N2CCOCC2)CNC1)N1CCC(c2ncncc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncn1)[C@H]1CNC[C@H](C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H29N5O3/c26-19(24-5-2-15(3-6-24)18-1-4-21-14-23-18)16-11-17(13-22-12-16)20(27)25-7-9-28-10-8-25/h1,4,14-17,22H,2-3,5-13H2/t16-,17+/m1/s1
• InChIKey: RVJAEJLWAVIELK-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3S,5R)-5-[4-(pyrimidin-4-yl)piperidine-1-carbonyl]piperidine-3-carbonyl]morpholine
• IUPAC传统名: 4-[(3S,5R)-5-[4-(pyrimidin-4-yl)piperidine-1-carbonyl]piperidine-3-carbonyl]morpholine
• 别名: 4-({(3S*,5R*)-5-[(4-pyrimidin-4-ylpiperidin-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): -4.0802636
• LogD (pH = 7.4): -2.6039324
• Log P: -1.0453278
• 摩尔折射率: 104.3649 cm^3
• 极化性: 40.488983 Å^3
• 极化表面积: 87.66 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: -0.74
• LOG S: -2.7
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 3