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

• ChemBase编号: 790449
• 分子式: C22H29FN4O
• 平均质量: 384.4902632
• 单一同位素质量: 384.23253979
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)CN(Cc1ccncc1)C
• Canonical SMILES: CN(CC(=O)N(C1CCCN(C1)Cc1ccccc1F)C)Cc1ccncc1
• InChI: InChI=1S/C22H29FN4O/c1-25(14-18-9-11-24-12-10-18)17-22(28)26(2)20-7-5-13-27(16-20)15-19-6-3-4-8-21(19)23/h3-4,6,8-12,20H,5,7,13-17H2,1-2H3
• InChIKey: WEKHEZOLYLSJDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• 别名: N~1~-[1-(2-fluorobenzyl)-3-piperidinyl]-N~1~,N~2~-dimethyl-N~2~-(4-pyridinylmethyl)glycinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.90560657
• LogD (pH = 7.4): 1.7532945
• Log P: 2.166747
• 摩尔折射率: 110.2033 cm^3
• 极化性: 42.45607 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -0.8
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7