(1s,4s)-4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]cyclohexan-1-ol

• ChemBase编号: 543835
• 分子式: C19H26FNO3
• 平均质量: 335.4130432
• 单一同位素质量: 335.18967192
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C19H26FNO3/c20-16-5-9-18(10-6-16)24-13-14-2-1-11-21(12-14)19(23)15-3-7-17(22)8-4-15/h5-6,9-10,14-15,17,22H,1-4,7-8,11-13H2/t14?,15-,17+
• InChIKey: VROOGVKTXGHINK-YHKVIRHGSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]cyclohexan-1-ol
• IUPAC传统名: (1s,4s)-4-[3-(4-fluorophenoxymethyl)piperidine-1-carbonyl]cyclohexan-1-ol
• 别名: cis-4-({3-[(4-fluorophenoxy)methyl]-1-piperidinyl}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): 2.4409158
• LogD (pH = 7.4): 2.440918
• Log P: 2.4409182
• 摩尔折射率: 90.0508 cm^3
• 极化性: 34.99725 Å^3
• 极化表面积: 49.77 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: 2.74
• LOG S: -3.99
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4