1-(carbamoylmethyl)-N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 465247
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N(C(=O)C1CCN(CC(=O)N)CC1)(Cc1ccc(cc1)OC)CC1OCCC1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C1CCN(CC1)CC(=O)N)CC1CCCO1
• InChI: InChI=1S/C21H31N3O4/c1-27-18-6-4-16(5-7-18)13-24(14-19-3-2-12-28-19)21(26)17-8-10-23(11-9-17)15-20(22)25/h4-7,17,19H,2-3,8-15H2,1H3,(H2,22,25)
• InChIKey: RGTSNWSGXKHBCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(4-methoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(4-methoxybenzyl)-N-(tetrahydro-2-furanylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.019371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1706465
• LogD (pH = 7.4): 0.33589947
• Log P: 0.5601212
• 摩尔折射率: 107.2229 cm^3
• 极化性: 41.81676 Å^3
• 极化表面积: 85.1 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: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.6
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 8