1-(carbamoylmethyl)-N-{1-[4-(dimethylamino)phenyl]propan-2-yl}piperidine-4-carboxamide

• ChemBase编号: 585903
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C(=O)(NC(Cc1ccc(N(C)C)cc1)C)C1CCN(CC(=O)N)CC1
• Canonical SMILES: CC(Cc1ccc(cc1)N(C)C)NC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C19H30N4O2/c1-14(12-15-4-6-17(7-5-15)22(2)3)21-19(25)16-8-10-23(11-9-16)13-18(20)24/h4-7,14,16H,8-13H2,1-3H3,(H2,20,24)(H,21,25)
• InChIKey: AEWADQGWRYVEFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{1-[4-(dimethylamino)phenyl]propan-2-yl}piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{1-[4-(dimethylamino)phenyl]propan-2-yl}piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{2-[4-(dimethylamino)phenyl]-1-methylethyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.608107
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0480056
• LogD (pH = 7.4): 0.615895
• Log P: 0.8888075
• 摩尔折射率: 101.2107 cm^3
• 极化性: 38.620934 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.46
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7