1-(carbamoylmethyl)-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylpiperidine-4-carboxamide

• ChemBase编号: 432364
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C(=O)(N(CCOc1c(OCC)cccc1)C)C1CCN(CC(=O)N)CC1
• Canonical SMILES: CCOc1ccccc1OCCN(C(=O)C1CCN(CC1)CC(=O)N)C
• InChI: InChI=1S/C19H29N3O4/c1-3-25-16-6-4-5-7-17(16)26-13-12-21(2)19(24)15-8-10-22(11-9-15)14-18(20)23/h4-7,15H,3,8-14H2,1-2H3,(H2,20,23)
• InChIKey: AAKSIAVPFUWGPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylpiperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylpiperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylpiperidine-4-carboxamide

理论计算性质

JChem

• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 16.122967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3128511
• LogD (pH = 7.4): 0.19369479
• Log P: 0.41791663
• 摩尔折射率: 99.6564 cm^3
• 极化性: 38.854046 Å^3

Provided by Chembridge

• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.5