3-chloro-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 540024
• 分子式: C25H30ClFN2O2
• 平均质量: 444.9693032
• 单一同位素质量: 444.19798411
• SMILES: N(C(=O)c1cc(Cl)ccc1)(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: Clc1cccc(c1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H30ClFN2O2/c26-22-7-3-6-20(15-22)25(30)29(18-23-8-4-14-31-23)16-19-10-12-28(13-11-19)17-21-5-1-2-9-24(21)27/h1-3,5-7,9,15,19,23H,4,8,10-14,16-18H2
• InChIKey: WRKOGSIYGHISHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 3-chloro-N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)benzamide
• 别名: 3-chloro-N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.158698
• LogD (pH = 7.4): 3.9252827
• Log P: 4.6484537
• 摩尔折射率: 123.0874 cm^3
• 极化性: 47.13764 Å^3
• 极化表面积: 32.78 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: 4.88
• LOG S: -4.8
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7