(2R)-2-amino-4-methyl-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pentan-1-one

• ChemBase编号: 601275
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)[C@@H](CC(C)C)N
• Canonical SMILES: CC(C[C@H](C(=O)N1CCC(CC1)OCc1cccnc1)N)C
• InChI: InChI=1S/C17H27N3O2/c1-13(2)10-16(18)17(21)20-8-5-15(6-9-20)22-12-14-4-3-7-19-11-14/h3-4,7,11,13,15-16H,5-6,8-10,12,18H2,1-2H3/t16-/m1/s1
• InChIKey: YQKIMWHJYSMLJL-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-4-methyl-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pentan-1-one
• IUPAC传统名: (2R)-2-amino-4-methyl-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pentan-1-one
• 别名: ((1R)-3-methyl-1-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]carbonyl}butyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9516795
• LogD (pH = 7.4): -0.2771877
• Log P: 0.7837951
• 摩尔折射率: 86.7177 cm^3
• 极化性: 34.220203 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -1.39
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 6