1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 794175
• 分子式: C17H30N2O2
• 平均质量: 294.4323
• 单一同位素质量: 294.23072821
• SMILES: N1(C(=O)CCN2CCCC2)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCC1)CCN1CCCC1
• InChI: InChI=1S/C17H30N2O2/c1-14-13-19(12-8-17(14,21)15-5-4-6-15)16(20)7-11-18-9-2-3-10-18/h14-15,21H,2-13H2,1H3/t14-,17+/m1/s1
• InChIKey: OCILHDJTOXEUAY-PBHICJAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-3-(pyrrolidin-1-yl)propan-1-one
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-[3-(1-pyrrolidinyl)propanoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4706132
• LogD (pH = 7.4): -1.1377648
• Log P: 0.89767027
• 摩尔折射率: 84.502 cm^3
• 极化性: 33.207626 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.08
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4