N-(2-methoxyethyl)-4-[(2-methylpyridin-3-yl)oxy]-N-propylpiperidine-4-carboxamide

• ChemBase编号: 583166
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: C1(C(=O)N(CCOC)CCC)(Oc2c(nccc2)C)CCNCC1
• Canonical SMILES: COCCN(C(=O)C1(CCNCC1)Oc1cccnc1C)CCC
• InChI: InChI=1S/C18H29N3O3/c1-4-12-21(13-14-23-3)17(22)18(7-10-19-11-8-18)24-16-6-5-9-20-15(16)2/h5-6,9,19H,4,7-8,10-14H2,1-3H3
• InChIKey: FPSRBCZTECKDEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-[(2-methylpyridin-3-yl)oxy]-N-propylpiperidine-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-4-[(2-methylpyridin-3-yl)oxy]-N-propylpiperidine-4-carboxamide
• 别名: N-(2-methoxyethyl)-4-[(2-methylpyridin-3-yl)oxy]-N-propylpiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9826975
• LogD (pH = 7.4): -1.6314164
• Log P: 0.5519253
• 摩尔折射率: 93.1683 cm^3
• 极化性: 36.674706 Å^3
• 极化表面积: 63.69 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: 1.75
• LOG S: -3.14
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 8