N-[(4-phenyloxan-4-yl)methyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 562018
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(CCC(CC(=O)NCC2(c3ccccc3)CCOCC2)CC1)C(C)C
• Canonical SMILES: O=C(CC1CCN(CC1)C(C)C)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C22H34N2O2/c1-18(2)24-12-8-19(9-13-24)16-21(25)23-17-22(10-14-26-15-11-22)20-6-4-3-5-7-20/h3-7,18-19H,8-17H2,1-2H3,(H,23,25)
• InChIKey: JVFKPEIAYDAKBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-phenyloxan-4-yl)methyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
• 别名: 2-(1-isopropylpiperidin-4-yl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.122122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.75910836
• LogD (pH = 7.4): 0.65101254
• Log P: 2.5755897
• 摩尔折射率: 106.618 cm^3
• 极化性: 41.770092 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.73
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6