1-(oxan-4-yl)-N-[2-(pyridin-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 406717
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: N1(CC(C(=O)NCCc2cnccc2)CCC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCOCC1)NCCc1cccnc1
• InChI: InChI=1S/C18H27N3O2/c22-18(20-9-5-15-3-1-8-19-13-15)16-4-2-10-21(14-16)17-6-11-23-12-7-17/h1,3,8,13,16-17H,2,4-7,9-12,14H2,(H,20,22)
• InChIKey: UECQNXAWVGEIQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxan-4-yl)-N-[2-(pyridin-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(oxan-4-yl)-N-[2-(pyridin-3-yl)ethyl]piperidine-3-carboxamide
• 别名: N-[2-(3-pyridinyl)ethyl]-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.646959
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9565392
• LogD (pH = 7.4): -1.9425087
• Log P: 0.592569
• 摩尔折射率: 90.6211 cm^3
• 极化性: 35.337032 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: 2.12
• LOG S: -2.02
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5