N-(3-carbamoylphenyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 460935
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: C(=O)(N1CCN(CC2CCN(CC2)C)CC1)Nc1cc(C(=O)N)ccc1
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)C(=O)Nc1cccc(c1)C(=O)N
• InChI: InChI=1S/C19H29N5O2/c1-22-7-5-15(6-8-22)14-23-9-11-24(12-10-23)19(26)21-17-4-2-3-16(13-17)18(20)25/h2-4,13,15H,5-12,14H2,1H3,(H2,20,25)(H,21,26)
• InChIKey: WDFSOEHBXOSVIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-carbamoylphenyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-(3-carbamoylphenyl)-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide
• 别名: N-[3-(aminocarbonyl)phenyl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.025713
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.8675485
• LogD (pH = 7.4): -1.7298939
• Log P: 0.50992954
• 摩尔折射率: 104.7887 cm^3
• 极化性: 39.189754 Å^3
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.28
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 4