3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide

• ChemBase编号: 775777
• 分子式: C18H27ClN2O3
• 平均质量: 354.87158
• 单一同位素质量: 354.17102041
• SMILES: c1(CN2CCC(CCC(=O)NCCOC)CC2)c(ccc(c1)Cl)O
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C18H27ClN2O3/c1-24-11-8-20-18(23)5-2-14-6-9-21(10-7-14)13-15-12-16(19)3-4-17(15)22/h3-4,12,14,22H,2,5-11,13H2,1H3,(H,20,23)
• InChIKey: HDDFNPNKTBRBQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• 别名: 3-[1-(5-chloro-2-hydroxybenzyl)-4-piperidinyl]-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 7.738368
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7312979
• LogD (pH = 7.4): 0.834518
• Log P: 1.1547798
• 摩尔折射率: 96.7068 cm^3
• 极化性: 37.599003 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -2.91
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7