N-cyclopentyl-4-(4-{[(5-methylfuran-2-yl)methyl]amino}piperidin-1-yl)benzamide

• ChemBase编号: 617027
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(NC1CCCC1)c1ccc(N2CCC(NCc3oc(cc3)C)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1ccc(o1)C)NC1CCCC1
• InChI: InChI=1S/C23H31N3O2/c1-17-6-11-22(28-17)16-24-19-12-14-26(15-13-19)21-9-7-18(8-10-21)23(27)25-20-4-2-3-5-20/h6-11,19-20,24H,2-5,12-16H2,1H3,(H,25,27)
• InChIKey: CGJFBUDNJFZUMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-(4-{[(5-methylfuran-2-yl)methyl]amino}piperidin-1-yl)benzamide
• IUPAC传统名: N-cyclopentyl-4-(4-{[(5-methylfuran-2-yl)methyl]amino}piperidin-1-yl)benzamide
• 别名: N-cyclopentyl-4-(4-{[(5-methyl-2-furyl)methyl]amino}-1-piperidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.793375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3075351
• LogD (pH = 7.4): 1.9689915
• Log P: 3.1383471
• 摩尔折射率: 113.1845 cm^3
• 极化性: 42.845024 Å^3
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.75
• LOG S: -5.68
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 6