N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide

• ChemBase编号: 417410
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N(C(=O)c1occc1)(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1ccco1)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H32N2O3/c24-21(20-8-4-14-26-20)23(16-19-7-3-13-25-19)15-17-9-11-22(12-10-17)18-5-1-2-6-18/h4,8,14,17-19H,1-3,5-7,9-13,15-16H2
• InChIKey: JZZAZPUXWGXSFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(tetrahydro-2-furanylmethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8623804
• LogD (pH = 7.4): 0.09160376
• Log P: 2.5921826
• 摩尔折射率: 102.2577 cm^3
• 极化性: 39.534176 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.18
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6