N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(pyridin-3-yl)propanamide

• ChemBase编号: 641074
• 分子式: C23H30FN3O
• 平均质量: 383.5022032
• 单一同位素质量: 383.23729082
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)CCc1cnccc1
• Canonical SMILES: CN(C(=O)CCc1cccnc1)CC1CCN(CC1)CCc1ccccc1F
• InChI: InChI=1S/C23H30FN3O/c1-26(23(28)9-8-19-5-4-13-25-17-19)18-20-10-14-27(15-11-20)16-12-21-6-2-3-7-22(21)24/h2-7,13,17,20H,8-12,14-16,18H2,1H3
• InChIKey: VMGQISTVADNCEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(pyridin-3-yl)propanamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-(3-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.11703578
• LogD (pH = 7.4): 1.9503257
• Log P: 3.121543
• 摩尔折射率: 111.2784 cm^3
• 极化性: 42.700375 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.73
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8