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

• ChemBase编号: 778043
• 分子式: C23H30FN3O
• 平均质量: 383.5022032
• 单一同位素质量: 383.23729082
• SMILES: C(=O)(N(CC1CN(CCc2c(F)cccc2)CCC1)C)CCc1ccncc1
• Canonical SMILES: CN(C(=O)CCc1ccncc1)CC1CCCN(C1)CCc1ccccc1F
• InChI: InChI=1S/C23H30FN3O/c1-26(23(28)9-8-19-10-13-25-14-11-19)17-20-5-4-15-27(18-20)16-12-21-6-2-3-7-22(21)24/h2-3,6-7,10-11,13-14,20H,4-5,8-9,12,15-18H2,1H3
• InChIKey: RXQBOOVGKUJVKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.057478078
• LogD (pH = 7.4): 1.8918053
• Log P: 3.1630998
• 摩尔折射率: 111.1796 cm^3
• 极化性: 42.700222 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