N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-(1-methylpiperidin-4-yl)acetamide

• ChemBase编号: 427375
• 分子式: C20H30FN3O
• 平均质量: 347.4701032
• 单一同位素质量: 347.23729082
• SMILES: N1(Cc2c(F)cccc2)CC(NC(=O)CC2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)CC(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H30FN3O/c1-23-11-8-16(9-12-23)13-20(25)22-18-6-4-10-24(15-18)14-17-5-2-3-7-19(17)21/h2-3,5,7,16,18H,4,6,8-15H2,1H3,(H,22,25)
• InChIKey: SNGZNKJYAHVINF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-(1-methylpiperidin-4-yl)acetamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-2-(1-methylpiperidin-4-yl)acetamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-2-(1-methyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.24894
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6298523
• LogD (pH = 7.4): 0.5828538
• Log P: 2.219999
• 摩尔折射率: 99.7233 cm^3
• 极化性: 38.56007 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.67
• LOG S: -2.44
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5