N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)furan-3-carboxamide

• ChemBase编号: 443490
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(c1cocc1)N(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1ccoc1)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H32N2O3/c24-21(18-9-13-25-16-18)23(15-20-6-3-12-26-20)14-17-7-10-22(11-8-17)19-4-1-2-5-19/h9,13,16-17,19-20H,1-8,10-12,14-15H2
• InChIKey: XVTJNFLAHIENCJ-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-3-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)furan-3-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(tetrahydro-2-furanylmethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.78238153
• LogD (pH = 7.4): 0.17160264
• Log P: 2.6721816
• 摩尔折射率: 102.3802 cm^3
• 极化性: 39.53075 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: -2.91
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6