1-(carbamoylmethyl)-N-methyl-N-[(4-phenoxyphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 341035
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N(Cc1ccc(Oc2ccccc2)cc1)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C22H27N3O3/c1-24(22(27)18-6-5-13-25(15-18)16-21(23)26)14-17-9-11-20(12-10-17)28-19-7-3-2-4-8-19/h2-4,7-12,18H,5-6,13-16H2,1H3,(H2,23,26)
• InChIKey: TVMMBDVGFPDREJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-methyl-N-[(4-phenoxyphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-methyl-N-[(4-phenoxyphenyl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-methyl-N-(4-phenoxybenzyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.040747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1619057
• LogD (pH = 7.4): 1.5231069
• Log P: 1.9553981
• 摩尔折射率: 108.5918 cm^3
• 极化性: 42.281487 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.13
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 7