1-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 382190
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C2CCN(CC2)C/C=C/c2occc2)CCC(C(=O)NCC2OCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C/C=C/c1ccco1)NCC1CCCO1
• InChI: InChI=1S/C23H35N3O3/c27-23(24-18-22-6-3-17-29-22)19-7-14-26(15-8-19)20-9-12-25(13-10-20)11-1-4-21-5-2-16-28-21/h1-2,4-5,16,19-20,22H,3,6-15,17-18H2,(H,24,27)/b4-1+
• InChIKey: GATWWPKZGWLXPQ-DAFODLJHSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-[(2E)-3-(2-furyl)-2-propen-1-yl]-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.813498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.69433
• LogD (pH = 7.4): -0.959327
• Log P: 1.5200442
• 摩尔折射率: 116.1168 cm^3
• 极化性: 44.784782 Å^3
• 极化表面积: 57.95 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: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.95
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 7