N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(oxan-2-ylmethoxy)acetamide

• ChemBase编号: 478420
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: C(=O)(N(CC1CCN(Cc2ccccc2)CC1)C)COCC1OCCCC1
• Canonical SMILES: O=C(N(CC1CCN(CC1)Cc1ccccc1)C)COCC1CCCCO1
• InChI: InChI=1S/C22H34N2O3/c1-23(22(25)18-26-17-21-9-5-6-14-27-21)15-20-10-12-24(13-11-20)16-19-7-3-2-4-8-19/h2-4,7-8,20-21H,5-6,9-18H2,1H3
• InChIKey: PIRKUDRAEOEQOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(oxan-2-ylmethoxy)acetamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(oxan-2-ylmethoxy)acetamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-N-methyl-2-(tetrahydro-2H-pyran-2-ylmethoxy)acetamide

理论计算性质

JChem

• Acid pKa: 19.848425
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8768092
• LogD (pH = 7.4): 0.72221476
• Log P: 2.31798
• 摩尔折射率: 108.4501 cm^3
• 极化性: 42.452312 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: 2.13
• LOG S: -3.75
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8