1-(oxolan-3-ylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 774360
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)C1CCN(CC2COCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC1COCC1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c26-22(18-8-11-25(12-9-18)15-17-10-13-27-16-17)24-19-6-7-21(23-14-19)28-20-4-2-1-3-5-20/h1-7,14,17-18H,8-13,15-16H2,(H,24,26)
• InChIKey: SWTLVFVYGCHVAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolan-3-ylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(oxolan-3-ylmethyl)-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: N-(6-phenoxy-3-pyridinyl)-1-(tetrahydro-3-furanylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.890635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8299605
• LogD (pH = 7.4): 0.31098375
• Log P: 2.593429
• 摩尔折射率: 109.6384 cm^3
• 极化性: 41.97569 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: 2.3
• LOG S: -3.78
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6