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

• ChemBase编号: 317390
• 分子式: C20H25ClFN3
• 平均质量: 361.8840032
• 单一同位素质量: 361.17210372
• SMILES: N1(Cc2c(cc(cc2)F)Cl)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1ccc(cc1Cl)F)Cc1ccncc1
• InChI: InChI=1S/C20H25ClFN3/c1-2-25(13-16-7-9-23-10-8-16)19-4-3-11-24(15-19)14-17-5-6-18(22)12-20(17)21/h5-10,12,19H,2-4,11,13-15H2,1H3
• InChIKey: NYBSDZCAANPEEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7033265
• LogD (pH = 7.4): 2.2335308
• Log P: 4.009207
• 摩尔折射率: 102.0565 cm^3
• 极化性: 39.434555 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 4.62
• LOG S: -2.29
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5