4-[(6-methylpyridin-3-yl)oxy]-N-(oxan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 829474
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: C1(C(=O)NCC2OCCCC2)(Oc2cnc(cc2)C)CCNCC1
• Canonical SMILES: Cc1ccc(cn1)OC1(CCNCC1)C(=O)NCC1CCCCO1
• InChI: InChI=1S/C18H27N3O3/c1-14-5-6-16(13-20-14)24-18(7-9-19-10-8-18)17(22)21-12-15-4-2-3-11-23-15/h5-6,13,15,19H,2-4,7-12H2,1H3,(H,21,22)
• InChIKey: GRGCXNZIQMKXGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-methylpyridin-3-yl)oxy]-N-(oxan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 4-[(6-methylpyridin-3-yl)oxy]-N-(oxan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 4-[(6-methylpyridin-3-yl)oxy]-N-(tetrahydro-2H-pyran-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.92215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.026638
• LogD (pH = 7.4): -1.820566
• Log P: 0.3590521
• 摩尔折射率: 90.8112 cm^3
• 极化性: 35.949657 Å^3
• 极化表面积: 72.48 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: 2
• Log P: 1.11
• LOG S: -2.58
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 5