2-cyclopentyl-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 671086
• 分子式: C18H31NO3
• 平均质量: 309.44364
• 单一同位素质量: 309.23039386
• SMILES: N1(C(=O)CC2CCCC2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)CC1CCCC1
• InChI: InChI=1S/C18H31NO3/c1-14-13-19(17(20)12-15-4-2-3-5-15)9-8-18(14,21)16-6-10-22-11-7-16/h14-16,21H,2-13H2,1H3/t14-,18+/m1/s1
• InChIKey: JGUVNPGIADALAP-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-(cyclopentylacetyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.271402
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4175364
• LogD (pH = 7.4): 1.4175375
• Log P: 1.4175376
• 摩尔折射率: 86.7594 cm^3
• 极化性: 34.220104 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.31
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3