N,N-dimethyl-4-[4-(piperidin-3-yl)benzoyl]piperazine-1-carboxamide

• ChemBase编号: 542128
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C(=O)(N1CCN(C(=O)c2ccc(cc2)C2CNCCC2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccc(cc1)C1CCCNC1)N(C)C
• InChI: InChI=1S/C19H28N4O2/c1-21(2)19(25)23-12-10-22(11-13-23)18(24)16-7-5-15(6-8-16)17-4-3-9-20-14-17/h5-8,17,20H,3-4,9-14H2,1-2H3
• InChIKey: XKJQNLKXPMHLFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[4-(piperidin-3-yl)benzoyl]piperazine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-[4-(piperidin-3-yl)benzoyl]piperazine-1-carboxamide
• 别名: N,N-dimethyl-4-(4-piperidin-3-ylbenzoyl)piperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5762415
• LogD (pH = 7.4): -1.8639821
• Log P: 0.6420774
• 摩尔折射率: 99.0652 cm^3
• 极化性: 37.59578 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.16
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2