(3S,4R)-3-ethyl-4-methyl-1-[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]piperidin-4-ol

• ChemBase编号: 687451
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1(C(=O)C2CCN(C(=O)c3ccncc3)CC2)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)C1CCN(CC1)C(=O)c1ccncc1
• InChI: InChI=1S/C20H29N3O3/c1-3-17-14-23(13-8-20(17,2)26)19(25)16-6-11-22(12-7-16)18(24)15-4-9-21-10-5-15/h4-5,9-10,16-17,26H,3,6-8,11-14H2,1-2H3/t17-,20+/m0/s1
• InChIKey: LRAXXBAXCRRHKL-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-4-methyl-1-[1-(pyridine-4-carbonyl)piperidine-4-carbonyl]piperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-1-[(1-isonicotinoylpiperidin-4-yl)carbonyl]-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28674132
• LogD (pH = 7.4): 0.2895781
• Log P: 0.28961447
• 摩尔折射率: 100.1503 cm^3
• 极化性: 38.4314 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.32
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3