4-(1-{6-[(2S,5R)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl}piperidin-4-yl)morpholine

• ChemBase编号: 432654
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: N1(c2ncc(C(=O)N3CCC(N4CCOCC4)CC3)cc2)C[C@H](NC[C@@H]1C)C
• Canonical SMILES: C[C@H]1NC[C@@H](N(C1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1)C
• InChI: InChI=1S/C21H33N5O2/c1-16-15-26(17(2)13-22-16)20-4-3-18(14-23-20)21(27)25-7-5-19(6-8-25)24-9-11-28-12-10-24/h3-4,14,16-17,19,22H,5-13,15H2,1-2H3/t16-,17+/m1/s1
• InChIKey: VUCXKRQJNBSCSI-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{6-[(2S,5R)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl}piperidin-4-yl)morpholine
• IUPAC传统名: 4-(1-{6-[(2S,5R)-2,5-dimethylpiperazin-1-yl]pyridine-3-carbonyl}piperidin-4-yl)morpholine
• 别名: 4-[1-({6-[(2S,5R)-2,5-dimethylpiperazin-1-yl]pyridin-3-yl}carbonyl)piperidin-4-yl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.082345
• LogD (pH = 7.4): -1.029166
• Log P: 0.86159456
• 摩尔折射率: 111.6336 cm^3
• 极化性: 42.587605 Å^3
• 极化表面积: 60.94 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: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.31
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3