N-[(1-{3-[4-(dimethylamino)phenyl]propanoyl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 686177
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)CCc2ccc(N(C)C)cc2)CCC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)C(=O)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H29N3O2/c1-15(23)20-14-17-10-12-22(13-11-17)19(24)9-6-16-4-7-18(8-5-16)21(2)3/h4-5,7-8,17H,6,9-14H2,1-3H3,(H,20,23)
• InChIKey: XHLOYYUWXKBTCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{3-[4-(dimethylamino)phenyl]propanoyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{3-[4-(dimethylamino)phenyl]propanoyl}piperidin-4-yl)methyl]acetamide
• 别名: N-[(1-{3-[4-(dimethylamino)phenyl]propanoyl}-4-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.921672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1927911
• LogD (pH = 7.4): 1.2931983
• Log P: 1.2946413
• 摩尔折射率: 97.6544 cm^3
• 极化性: 37.09372 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 1.56
• LOG S: -2.95
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6