3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 521982
• 分子式: C23H29ClFN3O
• 平均质量: 417.9472632
• 单一同位素质量: 417.19831846
• SMILES: c1(CN2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)c(F)cccc1Cl
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)Cc1c(F)cccc1Cl)CCc1ccccn1
• InChI: InChI=1S/C23H29ClFN3O/c1-27(15-12-19-7-2-3-13-26-19)23(29)11-10-18-6-5-14-28(16-18)17-20-21(24)8-4-9-22(20)25/h2-4,7-9,13,18H,5-6,10-12,14-17H2,1H3
• InChIKey: YKOKHINEZYKUNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[1-(2-chloro-6-fluorobenzyl)-3-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9592403
• LogD (pH = 7.4): 3.6028259
• Log P: 3.9113185
• 摩尔折射率: 115.3514 cm^3
• 极化性: 44.651993 Å^3
• 极化表面积: 36.44 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.45
• 极化表面积: 36.44 Å^2