1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-phenyl-1,2,3,6-tetrahydropyridine

• ChemBase编号: 649011
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N1CC=C(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C22H26N2O2/c25-22(20-8-4-12-23(16-20)17-21-9-5-15-26-21)24-13-10-19(11-14-24)18-6-2-1-3-7-18/h1-3,5-7,9-10,15,20H,4,8,11-14,16-17H2
• InChIKey: NDAPMJKQXQRRSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-phenyl-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-phenyl-3,6-dihydro-2H-pyridine
• 别名: 1-{[1-(2-furylmethyl)-3-piperidinyl]carbonyl}-4-phenyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.05928344
• LogD (pH = 7.4): 1.793066
• Log P: 3.0045674
• 摩尔折射率: 104.3167 cm^3
• 极化性: 39.998283 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.68
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4