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

• ChemBase编号: 519728
• 分子式: C24H33FN4O
• 平均质量: 412.5434232
• 单一同位素质量: 412.26383992
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(F)cc2)CC1)C)CN(Cc1ccncc1)C
• Canonical SMILES: CN(CC(=O)N(CC1CCN(CC1)CCc1ccc(cc1)F)C)Cc1ccncc1
• InChI: InChI=1S/C24H33FN4O/c1-27(17-21-7-12-26-13-8-21)19-24(30)28(2)18-22-10-15-29(16-11-22)14-9-20-3-5-23(25)6-4-20/h3-8,12-13,22H,9-11,14-19H2,1-2H3
• InChIKey: CMZQBLBOPGDARI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• 别名: N~1~-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-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): -2.0857942
• LogD (pH = 7.4): 0.7951664
• Log P: 2.458606
• 摩尔折射率: 119.9971 cm^3
• 极化性: 46.06525 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -1.86
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 9