N-[(2-ethoxyphenyl)methyl]-1-ethyl-N-(2-hydroxyethyl)piperidine-2-carboxamide

• ChemBase编号: 838828
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C(=O)(N(Cc1c(OCC)cccc1)CCO)C1N(CC)CCCC1
• Canonical SMILES: OCCN(C(=O)C1CCCCN1CC)Cc1ccccc1OCC
• InChI: InChI=1S/C19H30N2O3/c1-3-20-12-8-7-10-17(20)19(23)21(13-14-22)15-16-9-5-6-11-18(16)24-4-2/h5-6,9,11,17,22H,3-4,7-8,10,12-15H2,1-2H3
• InChIKey: CVPZWCPGBTUPNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-1-ethyl-N-(2-hydroxyethyl)piperidine-2-carboxamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-1-ethyl-N-(2-hydroxyethyl)piperidine-2-carboxamide
• 别名: N-(2-ethoxybenzyl)-1-ethyl-N-(2-hydroxyethyl)piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37338653
• LogD (pH = 7.4): 1.3699322
• Log P: 1.9612005
• 摩尔折射率: 96.4409 cm^3
• 极化性: 37.565666 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: 2.56
• LOG S: -3.83
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8