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

• ChemBase编号: 845818
• 分子式: C15H26N2O2
• 平均质量: 266.37914
• 单一同位素质量: 266.19942808
• SMILES: N1(C(=O)CN2CCCC2)C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CC1)CN1CCCC1
• InChI: InChI=1S/C15H26N2O2/c1-12-10-17(9-6-15(12,19)13-4-5-13)14(18)11-16-7-2-3-8-16/h12-13,19H,2-11H2,1H3/t12-,15+/m1/s1
• InChIKey: BMXZZUBXRJIZDF-DOMZBBRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.279447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.213312
• LogD (pH = 7.4): -0.45395368
• Log P: 0.21608889
• 摩尔折射率: 75.2016 cm^3
• 极化性: 29.527212 Å^3
• 极化表面积: 43.78 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: 1.29
• LOG S: -2.25
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3