N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)oxolane-2-carboxamide

• ChemBase编号: 327223
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N(C(=O)C1OCCC1)(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1)C1CCCO1
• InChI: InChI=1S/C22H32N2O3/c25-22(21-8-5-14-27-21)24(19-9-10-19)17-18-6-4-7-20(16-18)26-15-13-23-11-2-1-3-12-23/h4,6-7,16,19,21H,1-3,5,8-15,17H2
• InChIKey: WJOJTZKHLAGHTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)oxolane-2-carboxamide
• IUPAC传统名: N-cyclopropyl-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)oxolane-2-carboxamide
• 别名: N-cyclopropyl-N-{3-[2-(1-piperidinyl)ethoxy]benzyl}tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.877384
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35594702
• LogD (pH = 7.4): 1.3012241
• Log P: 2.762073
• 摩尔折射率: 106.4471 cm^3
• 极化性: 41.705868 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -1.27
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8