2-(1-benzylpiperidin-4-yl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 707596
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C(=O)CC2CCN(Cc3ccccc3)CC2)C[C@]([C@@H](C1)C)(C(C)C)O
• Canonical SMILES: O=C(N1C[C@H]([C@](C1)(O)C(C)C)C)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H34N2O2/c1-17(2)22(26)16-24(14-18(22)3)21(25)13-19-9-11-23(12-10-19)15-20-7-5-4-6-8-20/h4-8,17-19,26H,9-16H2,1-3H3/t18-,22-/m1/s1
• InChIKey: XPVGSFOOEBNANN-XMSQKQJNSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzylpiperidin-4-yl)-1-[(3R,4R)-3-hydroxy-4-methyl-3-(propan-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1-benzylpiperidin-4-yl)-1-[(3R,4R)-3-hydroxy-3-isopropyl-4-methylpyrrolidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[(1-benzyl-4-piperidinyl)acetyl]-3-isopropyl-4-methyl-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.951932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38882667
• LogD (pH = 7.4): 1.2726663
• Log P: 2.7222595
• 摩尔折射率: 106.0824 cm^3
• 极化性: 41.69523 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: 2.81
• LOG S: -4.21
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5