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

• ChemBase编号: 504796
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1c(onc1C)CC1CCN(C(=O)C2CCN(Cc3occc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1onc(n1)C)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H28N4O3/c1-15-21-19(27-22-15)13-16-4-10-24(11-5-16)20(25)17-6-8-23(9-7-17)14-18-3-2-12-26-18/h2-3,12,16-17H,4-11,13-14H2,1H3
• InChIKey: IVDLSUVBBMVZRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 1-[1-(furan-2-ylmethyl)piperidine-4-carbonyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 1-(2-furylmethyl)-4-({4-[(3-methyl-1,2,4-oxadiazol-5-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): -1.0391114
• LogD (pH = 7.4): 0.75235957
• Log P: 1.6480328
• 摩尔折射率: 103.0416 cm^3
• 极化性: 38.831116 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: 1.23
• LOG S: -2.97
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 5