N-(2,5-dimethoxyphenyl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 692914
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C(=O)(N1C(CN2CCOCC2)CCCC1)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCCC1CN1CCOCC1)OC
• InChI: InChI=1S/C19H29N3O4/c1-24-16-6-7-18(25-2)17(13-16)20-19(23)22-8-4-3-5-15(22)14-21-9-11-26-12-10-21/h6-7,13,15H,3-5,8-12,14H2,1-2H3,(H,20,23)
• InChIKey: NGYJTLLCZNGUQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethoxyphenyl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,5-dimethoxyphenyl)-2-(morpholin-4-ylmethyl)piperidine-1-carboxamide
• 别名: N-(2,5-dimethoxyphenyl)-2-(4-morpholinylmethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.631658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44020218
• LogD (pH = 7.4): 1.6303698
• Log P: 1.7196975
• 摩尔折射率: 101.2233 cm^3
• 极化性: 38.733055 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.23
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5