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

• ChemBase编号: 835985
• 分子式: C19H23ClFN3
• 平均质量: 347.8574232
• 单一同位素质量: 347.15645365
• SMILES: N(Cc1c(cc(cc1)Cl)F)(C1CCN(CC1)C)Cc1cnccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1ccc(cc1F)Cl)Cc1cccnc1
• InChI: InChI=1S/C19H23ClFN3/c1-23-9-6-18(7-10-23)24(13-15-3-2-8-22-12-15)14-16-4-5-17(20)11-19(16)21/h2-5,8,11-12,18H,6-7,9-10,13-14H2,1H3
• InChIKey: AZRUTPZSGVXQKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chloro-2-fluorophenyl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[(4-chloro-2-fluorophenyl)methyl]-1-methyl-N-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: N-(4-chloro-2-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): -0.6163362
• LogD (pH = 7.4): 1.5227079
• Log P: 3.194996
• 摩尔折射率: 97.5287 cm^3
• 极化性: 37.589245 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: 3.16
• LOG S: -2.13
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5