3-[(4-{1-[(4-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)methyl]pyridine

• ChemBase编号: 852945
• 分子式: C23H30FN3O
• 平均质量: 383.5022032
• 单一同位素质量: 383.23729082
• SMILES: N1(Cc2c(cc(cc2)F)OC)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: COc1cc(F)ccc1CN1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H30FN3O/c1-28-23-13-22(24)5-4-21(23)17-27-12-8-20(16-27)19-6-10-26(11-7-19)15-18-3-2-9-25-14-18/h2-5,9,13-14,19-20H,6-8,10-12,15-17H2,1H3
• InChIKey: FJQFSQVHKISKLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-{1-[(4-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)methyl]pyridine
• IUPAC传统名: 3-[(4-{1-[(4-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)methyl]pyridine
• 别名: 3-({4-[1-(4-fluoro-2-methoxybenzyl)-3-pyrrolidinyl]-1-piperidinyl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6116982
• LogD (pH = 7.4): 0.7945661
• Log P: 3.1519358
• 摩尔折射率: 111.4231 cm^3
• 极化性: 43.037468 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.68
• LOG S: -2.91
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5