2-cyclobutyl-1-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 543277
• 分子式: C15H25NO2
• 平均质量: 251.3645
• 单一同位素质量: 251.18852905
• SMILES: N1(C(=O)CC2CCC2)C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CC1)CC1CCC1
• InChI: InChI=1S/C15H25NO2/c1-11-10-16(14(17)9-12-3-2-4-12)8-7-15(11,18)13-5-6-13/h11-13,18H,2-10H2,1H3/t11-,15+/m1/s1
• InChIKey: QWHSNDBJGUJSPJ-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-1-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-cyclobutyl-1-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-(cyclobutylacetyl)-4-cyclopropyl-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.2794485
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3317586
• LogD (pH = 7.4): 1.3317592
• Log P: 1.3317593
• 摩尔折射率: 70.8069 cm^3
• 极化性: 27.999025 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.8
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3