(1r,4r)-4-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)cyclohexan-1-ol

• ChemBase编号: 683840
• 分子式: C23H32F2N2O2
• 平均质量: 406.5091864
• 单一同位素质量: 406.24318471
• SMILES: N1(C(=O)[C@@H]2CC[C@H](CC2)O)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)C(=O)N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F
• InChI: InChI=1S/C23H32F2N2O2/c24-21-3-1-2-19(22(21)25)14-26-11-8-16(9-12-26)18-10-13-27(15-18)23(29)17-4-6-20(28)7-5-17/h1-3,16-18,20,28H,4-15H2/t17-,18?,20-
• InChIKey: UCCFHIDCRPXHGE-HXTLZCEOSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidine-1-carbonyl)cyclohexan-1-ol
• 别名: trans-4-({3-[1-(2,3-difluorobenzyl)-4-piperidinyl]-1-pyrrolidinyl}carbonyl)cyclohexanol

理论计算性质

JChem

• Acid pKa: 18.15645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7047651
• LogD (pH = 7.4): 2.4139256
• Log P: 2.8991861
• 摩尔折射率: 109.8635 cm^3
• 极化性: 42.143574 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: 1.95
• LOG S: -4.38
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4