N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]furan-2-carboxamide

• ChemBase编号: 345741
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: C(=O)(c1occc1)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1ccco1
• InChI: InChI=1S/C16H25N3O2/c1-18-9-6-14(7-10-18)19-8-2-4-13(12-19)17-16(20)15-5-3-11-21-15/h3,5,11,13-14H,2,4,6-10,12H2,1H3,(H,17,20)
• InChIKey: MOPMUDJVYWNDED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]furan-2-carboxamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]furan-2-carboxamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.122999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.8914092
• LogD (pH = 7.4): -1.2865694
• Log P: 0.618824
• 摩尔折射率: 83.1054 cm^3
• 极化性: 31.887869 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.48
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 3