N-(oxan-3-ylmethyl)-2-(3-phenylpiperidin-1-yl)acetamide

• ChemBase编号: 691609
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(CC(c2ccccc2)CCC1)CC(=O)NCC1COCCC1
• Canonical SMILES: O=C(CN1CCCC(C1)c1ccccc1)NCC1CCCOC1
• InChI: InChI=1S/C19H28N2O2/c22-19(20-12-16-6-5-11-23-15-16)14-21-10-4-9-18(13-21)17-7-2-1-3-8-17/h1-3,7-8,16,18H,4-6,9-15H2,(H,20,22)
• InChIKey: NTEFYDFXRQQYBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-3-ylmethyl)-2-(3-phenylpiperidin-1-yl)acetamide
• IUPAC传统名: N-(oxan-3-ylmethyl)-2-(3-phenylpiperidin-1-yl)acetamide
• 别名: 2-(3-phenyl-1-piperidinyl)-N-(tetrahydro-2H-pyran-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.83533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32103175
• LogD (pH = 7.4): 1.3948599
• Log P: 1.8973727
• 摩尔折射率: 92.6949 cm^3
• 极化性: 36.16159 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.89
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5