1-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 335162
• 分子式: C23H37N3O4
• 平均质量: 419.55758
• 单一同位素质量: 419.27840668
• SMILES: N1(C2CCN(Cc3oc(cc3)COC)CC2)CCC(C(=O)NCC2OCCC2)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C23H37N3O4/c1-28-17-22-5-4-21(30-22)16-25-10-8-19(9-11-25)26-12-6-18(7-13-26)23(27)24-15-20-3-2-14-29-20/h4-5,18-20H,2-3,6-17H2,1H3,(H,24,27)
• InChIKey: AXOOKWQSJKXOML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-{[5-(methoxymethyl)-2-furyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.813498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6971254
• LogD (pH = 7.4): -1.6928669
• Log P: 0.70590633
• 摩尔折射率: 117.2428 cm^3
• 极化性: 45.64553 Å^3
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.34
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 7