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

• ChemBase编号: 401315
• 分子式: C19H23ClFN3
• 平均质量: 347.8574232
• 单一同位素质量: 347.15645365
• SMILES: N(C1CCN(CC1)C)(Cc1cc(cc(c1)F)Cl)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cc(F)cc(c1)Cl)Cc1ccncc1
• InChI: InChI=1S/C19H23ClFN3/c1-23-8-4-19(5-9-23)24(13-15-2-6-22-7-3-15)14-16-10-17(20)12-18(21)11-16/h2-3,6-7,10-12,19H,4-5,8-9,13-14H2,1H3
• InChIKey: MEDZOIKTMAJWNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1653988
• LogD (pH = 7.4): 1.3433572
• Log P: 3.194996
• 摩尔折射率: 97.5287 cm^3
• 极化性: 37.589733 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