4-acetyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide

• ChemBase编号: 330832
• 分子式: C23H34N2O4
• 平均质量: 402.52706
• 单一同位素质量: 402.25185758
• SMILES: N(C(=O)c1ccc(C(=O)C)cc1)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccc(cc1)C(=O)C)CC1CCCO1
• InChI: InChI=1S/C23H34N2O4/c1-18(26)20-5-7-21(8-6-20)23(27)25(17-22-4-3-14-29-22)16-19-9-11-24(12-10-19)13-15-28-2/h5-8,19,22H,3-4,9-17H2,1-2H3
• InChIKey: UALWNMAKMJTNRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• IUPAC传统名: 4-acetyl-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)benzamide
• 别名: 4-acetyl-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.864579
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.417858
• LogD (pH = 7.4): 0.2468605
• Log P: 1.6879061
• 摩尔折射率: 114.8999 cm^3
• 极化性: 44.133583 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -1.92
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8