1-(oxan-4-yl)-N-[2-(pyridin-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 682481
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(CCC(C(=O)NCCc2ncccc2)CC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCOCC1)NCCc1ccccn1
• InChI: InChI=1S/C18H27N3O2/c22-18(20-10-4-16-3-1-2-9-19-16)15-5-11-21(12-6-15)17-7-13-23-14-8-17/h1-3,9,15,17H,4-8,10-14H2,(H,20,22)
• InChIKey: MDXMRVATGJTZCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-N-[2-(pyridin-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(oxan-4-yl)-N-[2-(pyridin-2-yl)ethyl]piperidine-4-carboxamide
• 别名: N-(2-pyridin-2-ylethyl)-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.667881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0013223
• LogD (pH = 7.4): -1.819017
• Log P: 0.46648496
• 摩尔折射率: 90.1973 cm^3
• 极化性: 35.337536 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -1.99
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5