1-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]-3-[methyl(propan-2-yl)amino]propan-1-one

• ChemBase编号: 786248
• 分子式: C16H30N2O2
• 平均质量: 282.4216
• 单一同位素质量: 282.23072821
• SMILES: N1(C(=O)CCN(C(C)C)C)C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: CN(C(C)C)CCC(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C16H30N2O2/c1-12(2)17(4)9-7-15(19)18-10-8-16(20,13(3)11-18)14-5-6-14/h12-14,20H,5-11H2,1-4H3/t13-,16+/m1/s1
• InChIKey: DRRWGCZQCYOYJL-CJNGLKHVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]-3-[methyl(propan-2-yl)amino]propan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]-3-[isopropyl(methyl)amino]propan-1-one
• 别名: (3R*,4R*)-4-cyclopropyl-1-(N-isopropyl-N-methyl-beta-alanyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.27946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6032774
• LogD (pH = 7.4): -1.465115
• Log P: 0.8206872
• 摩尔折射率: 81.5274 cm^3
• 极化性: 32.094196 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.66
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5