(3S,4R)-4-methyl-3-(2-methylpropyl)-1-[5-(morpholine-4-carbonyl)pyridin-2-yl]piperidin-4-ol

• ChemBase编号: 662468
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(c2ncc(C(=O)N3CCOCC3)cc2)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)c1ccc(cn1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C20H31N3O3/c1-15(2)12-17-14-23(7-6-20(17,3)25)18-5-4-16(13-21-18)19(24)22-8-10-26-11-9-22/h4-5,13,15,17,25H,6-12,14H2,1-3H3/t17-,20+/m0/s1
• InChIKey: ZDHCRBZQICAKRJ-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-[5-(morpholine-4-carbonyl)pyridin-2-yl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-4-methyl-3-(2-methylpropyl)-1-[5-(morpholine-4-carbonyl)pyridin-2-yl]piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-4-methyl-1-[5-(morpholin-4-ylcarbonyl)pyridin-2-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.7073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7053537
• LogD (pH = 7.4): 1.7904735
• Log P: 1.791683
• 摩尔折射率: 103.119 cm^3
• 极化性: 39.04973 Å^3
• 极化表面积: 65.9 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.93
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4