N-(oxolan-2-ylmethyl)-1-[1-(3-phenylpropanoyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 737113
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: N1(C(=O)CCc2ccccc2)CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)CCc1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C25H37N3O3/c29-24(9-8-20-5-2-1-3-6-20)28-16-12-22(13-17-28)27-14-10-21(11-15-27)25(30)26-19-23-7-4-18-31-23/h1-3,5-6,21-23H,4,7-19H2,(H,26,30)
• InChIKey: QGTIWFRODBMMGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-1-[1-(3-phenylpropanoyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-1-[1-(3-phenylpropanoyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: 1'-(3-phenylpropanoyl)-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.849002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6782758
• LogD (pH = 7.4): -0.22146103
• Log P: 1.6312115
• 摩尔折射率: 122.3888 cm^3
• 极化性: 47.76708 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -3.66
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7