1-[(2-fluorophenyl)methyl]-N-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-amine

• ChemBase编号: 563395
• 分子式: C24H33FN4
• 平均质量: 396.5440232
• 单一同位素质量: 396.2689253
• SMILES: N1(Cc2c(F)cccc2)CC(N(C2CCN(Cc3cnccc3)CC2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccccc1F)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C24H33FN4/c1-27(22-10-14-28(15-11-22)17-20-6-4-12-26-16-20)23-8-5-13-29(19-23)18-21-7-2-3-9-24(21)25/h2-4,6-7,9,12,16,22-23H,5,8,10-11,13-15,17-19H2,1H3
• InChIKey: YBSDRHZYYWFBIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-amine
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-amine
• 别名: 1-(2-fluorobenzyl)-N-methyl-N-[1-(3-pyridinylmethyl)-4-piperidinyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8267018
• LogD (pH = 7.4): 0.30923682
• Log P: 3.0751605
• 摩尔折射率: 117.9542 cm^3
• 极化性: 45.74178 Å^3
• 极化表面积: 22.61 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: 3.36
• LOG S: -1.25
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6