N-cyclopropyl-1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 503604
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: c1(oc(cc1)C)C(CCN1CCC(N2CCC(C(=O)NC3CC3)CC2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)CCC(c1ccc(o1)C)C)NC1CC1
• InChI: InChI=1S/C23H37N3O2/c1-17(22-6-3-18(2)28-22)7-12-25-13-10-21(11-14-25)26-15-8-19(9-16-26)23(27)24-20-4-5-20/h3,6,17,19-21H,4-5,7-16H2,1-2H3,(H,24,27)
• InChIKey: ATCBFPXMNGCMIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[3-(5-methylfuran-2-yl)butyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-cyclopropyl-1'-[3-(5-methyl-2-furyl)butyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.848407
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.1514165
• LogD (pH = 7.4): -0.6656456
• Log P: 2.0989606
• 摩尔折射率: 113.886 cm^3
• 极化性: 44.104156 Å^3
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.81
• 极化表面积: 48.72 Å^2
• 可自由旋转的化学键: 7