2-fluoro-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 315879
• 分子式: C27H30FN3O
• 平均质量: 431.5450032
• 单一同位素质量: 431.23729082
• SMILES: C(=O)(c1c(F)cccc1)N(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CN(C(=O)c1ccccc1F)Cc1cccnc1
• InChI: InChI=1S/C27H30FN3O/c1-21-7-2-3-9-24(21)20-30-15-12-22(13-16-30)18-31(19-23-8-6-14-29-17-23)27(32)25-10-4-5-11-26(25)28/h2-11,14,17,22H,12-13,15-16,18-20H2,1H3
• InChIKey: DKLJYIINHKKBNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 2-fluoro-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: 2-fluoro-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2813247
• LogD (pH = 7.4): 2.8368323
• Log P: 4.6460423
• 摩尔折射率: 127.5248 cm^3
• 极化性: 48.3928 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 4.43
• LOG S: -4.53
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7