N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 863229
• 分子式: C24H39FN4O2
• 平均质量: 434.5904632
• 单一同位素质量: 434.30570473
• SMILES: C(=O)(N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C)CCN1OCCCC1
• Canonical SMILES: CN(CCN(C(=O)CCN1CCCCO1)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H39FN4O2/c1-26(2)15-16-28(24(30)11-14-29-13-5-6-17-31-29)19-21-8-7-12-27(18-21)20-22-9-3-4-10-23(22)25/h3-4,9-10,21H,5-8,11-20H2,1-2H3
• InChIKey: TTXRMXLUZCZXSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3963952
• LogD (pH = 7.4): 0.12887709
• Log P: 1.9792207
• 摩尔折射率: 123.8993 cm^3
• 极化性: 48.14777 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.94
• LOG S: -0.95
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 9