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

• ChemBase编号: 464184
• 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)CCc1ncccc1
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1F)C)CCc1ccccn1
• InChI: InChI=1S/C23H30FN3O/c1-26(23(28)12-11-21-9-4-5-14-25-21)17-19-7-6-15-27(18-19)16-13-20-8-2-3-10-22(20)24/h2-5,8-10,14,19H,6-7,11-13,15-18H2,1H3
• InChIKey: OTBDNZHZJNKZOF-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-2-yl)propanamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-3-yl}methyl)-N-methyl-3-(pyridin-2-yl)propanamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-3-(2-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0018002796
• LogD (pH = 7.4): 1.7668471
• Log P: 3.0370157
• 摩尔折射率: 110.7558 cm^3
• 极化性: 42.70086 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: -3.99
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8