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

• ChemBase编号: 379804
• 分子式: C25H33FN2O
• 平均质量: 396.5407232
• 单一同位素质量: 396.25769191
• SMILES: C(=O)(N(CC1CCN(CCc2cc(F)ccc2)CC1)C)CCCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)CCCc1ccccc1)C
• InChI: InChI=1S/C25H33FN2O/c1-27(25(29)12-6-9-21-7-3-2-4-8-21)20-23-14-17-28(18-15-23)16-13-22-10-5-11-24(26)19-22/h2-5,7-8,10-11,19,23H,6,9,12-18,20H2,1H3
• InChIKey: AHGQOQDESIBKAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8546022
• LogD (pH = 7.4): 3.5929523
• Log P: 4.783784
• 摩尔折射率: 118.0363 cm^3
• 极化性: 45.4486 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.42
• LOG S: -5.23
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 9