1-(2-methoxyethyl)-N-methyl-N-[1-(pyridin-3-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 533453
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C(=O)(N(C(c1cnccc1)CC)C)C1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)C(=O)N(C(c1cccnc1)CC)C
• InChI: InChI=1S/C18H29N3O2/c1-4-17(16-6-5-9-19-14-16)20(2)18(22)15-7-10-21(11-8-15)12-13-23-3/h5-6,9,14-15,17H,4,7-8,10-13H2,1-3H3
• InChIKey: NTAIQLFAICJVSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-methyl-N-[1-(pyridin-3-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-methyl-N-[1-(pyridin-3-yl)propyl]piperidine-4-carboxamide
• 别名: 1-(2-methoxyethyl)-N-methyl-N-(1-pyridin-3-ylpropyl)piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.788351
• LogD (pH = 7.4): -0.0140815945
• Log P: 1.3026122
• 摩尔折射率: 92.4276 cm^3
• 极化性: 36.06306 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 0.75
• LOG S: -0.87
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7