N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)oxolane-3-carboxamide

• ChemBase编号: 561775
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N(C(=O)C1COCC1)(Cc1cnccc1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)C1COCC1
• InChI: InChI=1S/C22H33N3O2/c26-22(20-9-13-27-17-20)25(16-19-4-3-10-23-14-19)15-18-7-11-24(12-8-18)21-5-1-2-6-21/h3-4,10,14,18,20-21H,1-2,5-9,11-13,15-17H2
• InChIKey: UFJMHRWVFWKOQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)oxolane-3-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)oxolane-3-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(3-pyridinylmethyl)tetrahydro-3-furancarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6285197
• LogD (pH = 7.4): -0.6032707
• Log P: 1.8983178
• 摩尔折射率: 107.393 cm^3
• 极化性: 41.973175 Å^3
• 极化表面积: 45.67 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: 1.65
• LOG S: -1.85
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6