N-ethyl-4-[(2-methylpyridin-3-yl)oxy]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 643589
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C1(C(=O)N(CC2OCCC2)CC)(Oc2c(nccc2)C)CCNCC1
• Canonical SMILES: CCN(C(=O)C1(CCNCC1)Oc1cccnc1C)CC1CCCO1
• InChI: InChI=1S/C19H29N3O3/c1-3-22(14-16-6-5-13-24-16)18(23)19(8-11-20-12-9-19)25-17-7-4-10-21-15(17)2/h4,7,10,16,20H,3,5-6,8-9,11-14H2,1-2H3
• InChIKey: WZHWUDUTDCQUAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-[(2-methylpyridin-3-yl)oxy]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-ethyl-4-[(2-methylpyridin-3-yl)oxy]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-ethyl-4-[(2-methylpyridin-3-yl)oxy]-N-(tetrahydrofuran-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0396554
• LogD (pH = 7.4): -1.6883744
• Log P: 0.49496743
• 摩尔折射率: 95.8555 cm^3
• 极化性: 37.789204 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6
• 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: -3.23
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6