2-chloro-4-fluoro-N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)benzamide

• ChemBase编号: 722114
• 分子式: C24H30ClFN2O3
• 平均质量: 448.9580032
• 单一同位素质量: 448.19289873
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CCOC)c(cc(cc1)F)Cl
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1Cl)F)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H30ClFN2O3/c1-30-14-13-28(24(29)21-8-7-20(26)15-22(21)25)16-18-9-11-27(12-10-18)17-19-5-3-4-6-23(19)31-2/h3-8,15,18H,9-14,16-17H2,1-2H3
• InChIKey: VYAHXKOTKUTBEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-fluoro-N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)benzamide
• IUPAC传统名: 2-chloro-4-fluoro-N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)benzamide
• 别名: 2-chloro-4-fluoro-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2315137
• LogD (pH = 7.4): 2.996265
• Log P: 4.025218
• 摩尔折射率: 122.3394 cm^3
• 极化性: 46.739017 Å^3
• 极化表面积: 42.01 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: 4.27
• LOG S: -3.79
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7