N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 359499
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C(=O)(N(Cc1c(OC)cccc1)CCO)CCC1N(C)CCCC1
• Canonical SMILES: OCCN(C(=O)CCC1CCCCN1C)Cc1ccccc1OC
• InChI: InChI=1S/C19H30N2O3/c1-20-12-6-5-8-17(20)10-11-19(23)21(13-14-22)15-16-7-3-4-9-18(16)24-2/h3-4,7,9,17,22H,5-6,8,10-15H2,1-2H3
• InChIKey: COKROIGXTYKCAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-(2-hydroxyethyl)-N-(2-methoxybenzyl)-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.573571
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7345186
• LogD (pH = 7.4): -0.37003443
• Log P: 1.6210693
• 摩尔折射率: 96.323 cm^3
• 极化性: 37.565826 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.13
• LOG S: -3.46
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8