1-acetyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylpiperidine-4-carboxamide

• ChemBase编号: 681439
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)C1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(N(C1CCCN(C1)Cc1ccccc1F)C)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H30FN3O2/c1-16(26)25-12-9-17(10-13-25)21(27)23(2)19-7-5-11-24(15-19)14-18-6-3-4-8-20(18)22/h3-4,6,8,17,19H,5,7,9-15H2,1-2H3
• InChIKey: XITJIKKQRRPYPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43261597
• LogD (pH = 7.4): 1.1706299
• Log P: 1.481968
• 摩尔折射率: 104.3161 cm^3
• 极化性: 40.09971 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.03
• LOG S: -1.11
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4