N-[2-(4-methoxyphenyl)ethyl]-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 521780
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)NCCc2ccc(cc2)OC)C(CN2CCOCC2)CCCC1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C20H31N3O3/c1-25-19-7-5-17(6-8-19)9-10-21-20(24)23-11-3-2-4-18(23)16-22-12-14-26-15-13-22/h5-8,18H,2-4,9-16H2,1H3,(H,21,24)
• InChIKey: IZXDFZBZBYTSBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-2-(4-morpholinylmethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.366345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.54937017
• LogD (pH = 7.4): 1.7745702
• Log P: 1.8729347
• 摩尔折射率: 102.5693 cm^3
• 极化性: 39.891888 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.77
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6