N-[(2-chloro-5-fluorophenyl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 332986
• 分子式: C19H23ClFN3
• 平均质量: 347.8574232
• 单一同位素质量: 347.15645365
• SMILES: c1(CN(C2CCN(CC2)C)Cc2cnccc2)c(ccc(c1)F)Cl
• Canonical SMILES: CN1CCC(CC1)N(Cc1cc(F)ccc1Cl)Cc1cccnc1
• InChI: InChI=1S/C19H23ClFN3/c1-23-9-6-18(7-10-23)24(13-15-3-2-8-22-12-15)14-16-11-17(21)4-5-19(16)20/h2-5,8,11-12,18H,6-7,9-10,13-14H2,1H3
• InChIKey: OHSWRAXKOUUMKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-5-fluorophenyl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[(2-chloro-5-fluorophenyl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: N-(2-chloro-5-fluorobenzyl)-1-methyl-N-(3-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.45540333
• LogD (pH = 7.4): 1.5381919
• Log P: 3.194996
• 摩尔折射率: 97.5287 cm^3
• 极化性: 37.586124 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -2.46
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5