1-(carbamoylmethyl)-N-[2-(2-ethoxyphenyl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 520415
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C1(C(=O)NCCc2c(OCC)cccc2)CN(CC(=O)N)CCC1
• Canonical SMILES: CCOc1ccccc1CCNC(=O)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C18H27N3O3/c1-2-24-16-8-4-3-6-14(16)9-10-20-18(23)15-7-5-11-21(12-15)13-17(19)22/h3-4,6,8,15H,2,5,7,9-13H2,1H3,(H2,19,22)(H,20,23)
• InChIKey: NOTKPMJBVHSDCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[2-(2-ethoxyphenyl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[2-(2-ethoxyphenyl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(2-ethoxyphenyl)ethyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.562346
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.377575
• LogD (pH = 7.4): 0.30037576
• Log P: 0.71923274
• 摩尔折射率: 93.4211 cm^3
• 极化性: 36.32054 Å^3
• 极化表面积: 84.66 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: 1.58
• LOG S: -2.98
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 8