N-(oxolan-2-ylmethyl)-1-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 744004
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: N1(C(=O)/C=C/c2ccccc2)CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)/C=C/c1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C25H35N3O3/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/h1-3,5-6,8-9,21-23H,4,7,10-19H2,(H,26,30)/b9-8+
• InChIKey: ZHTJPQNLMIBDHB-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-1-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-1-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: 1'-[(2E)-3-phenyl-2-propenoyl]-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): -1.6084466
• LogD (pH = 7.4): -0.17046349
• Log P: 1.711735
• 摩尔折射率: 123.4821 cm^3
• 极化性: 47.598312 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -4.41
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6