1-(furan-2-ylmethyl)-3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}piperidine

• ChemBase编号: 392442
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c(noc1C)CC1CCN(C(=O)C2CN(Cc3occc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C20H28N4O3/c1-15-21-19(22-27-15)12-16-6-9-24(10-7-16)20(25)17-4-2-8-23(13-17)14-18-5-3-11-26-18/h3,5,11,16-17H,2,4,6-10,12-14H2,1H3
• InChIKey: IUHVKDKFYXSMTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}piperidine
• IUPAC传统名: 1-(furan-2-ylmethyl)-3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}piperidine
• 别名: 1-(2-furylmethyl)-3-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}carbonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1629553
• LogD (pH = 7.4): 0.60910904
• Log P: 1.7939724
• 摩尔折射率: 102.8876 cm^3
• 极化性: 38.83114 Å^3
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.05
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 5