N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 417913
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: N1(C(=O)CCCC1)CC(=O)N(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1CCCC1)CN1CCCCC1=O
• InChI: InChI=1S/C23H39N3O3/c27-22-9-3-4-12-25(22)18-23(28)26(17-21-8-5-15-29-21)16-19-10-13-24(14-11-19)20-6-1-2-7-20/h19-21H,1-18H2
• InChIKey: CTWOZNQZQLJCIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.45058
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.986837
• LogD (pH = 7.4): -1.032853
• Log P: 1.467726
• 摩尔折射率: 114.3928 cm^3
• 极化性: 44.816505 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -1.85
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7