1-[(4-fluoro-2-methylphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 765492
• 分子式: C18H27FN2O
• 平均质量: 306.4181832
• 单一同位素质量: 306.21074171
• SMILES: N1(Cc2c(cc(cc2)F)C)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: Fc1ccc(c(c1)C)CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C18H27FN2O/c1-15-11-17(19)6-5-16(15)12-21-10-4-7-18(22,14-21)13-20-8-2-3-9-20/h5-6,11,22H,2-4,7-10,12-14H2,1H3
• InChIKey: YJYNFLABSJFIHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluoro-2-methylphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[(4-fluoro-2-methylphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-(4-fluoro-2-methylbenzyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.041123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.190764
• LogD (pH = 7.4): 0.02669179
• Log P: 2.6944392
• 摩尔折射率: 88.8115 cm^3
• 极化性: 34.21019 Å^3
• 极化表面积: 26.71 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: 2.95
• LOG S: -2.95
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4