(3R,4R)-4-amino-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]piperidin-3-ol

• ChemBase编号: 592744
• 分子式: C16H22ClN3O2
• 平均质量: 323.81778
• 单一同位素质量: 323.14005464
• SMILES: N1(C(=O)c2cc(c(N3CCCC3)cc2)Cl)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)C(=O)c1ccc(c(c1)Cl)N1CCCC1
• InChI: InChI=1S/C16H22ClN3O2/c17-12-9-11(3-4-14(12)19-6-1-2-7-19)16(22)20-8-5-13(18)15(21)10-20/h3-4,9,13,15,21H,1-2,5-8,10,18H2/t13-,15-/m1/s1
• InChIKey: JZGRGPYBASEQMG-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-[3-chloro-4-(pyrrolidin-1-yl)benzoyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-(3-chloro-4-pyrrolidin-1-ylbenzoyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.219435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0684042
• LogD (pH = 7.4): -1.0601053
• Log P: 0.91000736
• 摩尔折射率: 88.1831 cm^3
• 极化性: 33.459587 Å^3
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.62
• LOG S: -2.09
• 极化表面积: 69.8 Å^2
• 可自由旋转的化学键: 2