(2R,6S)-2,6-dimethyl-4-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}morpholine

• ChemBase编号: 679066
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(c2ncc(C(=O)N3CCC(N4CCOCC4)CC3)cc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H32N4O3/c1-16-14-25(15-17(2)28-16)20-4-3-18(13-22-20)21(26)24-7-5-19(6-8-24)23-9-11-27-12-10-23/h3-4,13,16-17,19H,5-12,14-15H2,1-2H3/t16-,17+
• InChIKey: MSOBZGXPFJLIAQ-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{5-[4-(morpholin-4-yl)piperidine-1-carbonyl]pyridin-2-yl}morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-{5-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]pyridin-2-yl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7866997
• LogD (pH = 7.4): 0.8765011
• Log P: 1.1790224
• 摩尔折射率: 109.9527 cm^3
• 极化性: 41.76484 Å^3
• 极化表面积: 58.14 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: 0
• Log P: 0.22
• LOG S: -3.53
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 3