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

• ChemBase编号: 509344
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C1(C(=O)N(CCO)CCC)(Oc2c(nccc2)C)CCNCC1
• Canonical SMILES: CCCN(C(=O)C1(CCNCC1)Oc1cccnc1C)CCO
• InChI: InChI=1S/C17H27N3O3/c1-3-11-20(12-13-21)16(22)17(6-9-18-10-7-17)23-15-5-4-8-19-14(15)2/h4-5,8,18,21H,3,6-7,9-13H2,1-2H3
• InChIKey: MWCLFIMDIATYPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.57411
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.625824
• LogD (pH = 7.4): -2.274543
• Log P: -0.09120121
• 摩尔折射率: 88.4171 cm^3
• 极化性: 34.764465 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.5
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7