N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]furan-3-carboxamide

• ChemBase编号: 478684
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: c1(C(=O)N(CC2CN(C3CCCC3)CCC2)CCN2CCCCC2)cocc1
• Canonical SMILES: O=C(c1cocc1)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C23H37N3O2/c27-23(21-10-16-28-19-21)26(15-14-24-11-4-1-5-12-24)18-20-7-6-13-25(17-20)22-8-2-3-9-22/h10,16,19-20,22H,1-9,11-15,17-18H2
• InChIKey: UFAWRJXSCKONBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]furan-3-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]furan-3-carboxamide
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-N-[2-(1-piperidinyl)ethyl]-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7678175
• LogD (pH = 7.4): 0.120049134
• Log P: 3.1641598
• 摩尔折射率: 114.1878 cm^3
• 极化性: 44.043118 Å^3
• 极化表面积: 39.93 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: 0
• Log P: 3.51
• LOG S: -2.41
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 7