N,N-dimethyl-4-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 646544
• 分子式: C24H37N5O2
• 平均质量: 427.58288
• 单一同位素质量: 427.29472545
• SMILES: C(=O)(N1CCC(C(=O)N2CC(N3CCN(CC3)c3ccccc3)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C24H37N5O2/c1-25(2)24(31)28-13-10-20(11-14-28)23(30)29-12-6-9-22(19-29)27-17-15-26(16-18-27)21-7-4-3-5-8-21/h3-5,7-8,20,22H,6,9-19H2,1-2H3
• InChIKey: AGVXMASRUXEMIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]piperidine-1-carboxamide
• 别名: N,N-dimethyl-4-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7085342
• LogD (pH = 7.4): 0.9950156
• Log P: 1.4668394
• 摩尔折射率: 124.5058 cm^3
• 极化性: 47.511368 Å^3
• 极化表面积: 50.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.89
• LOG S: -3.13
• 极化表面积: 50.34 Å^2
• 可自由旋转的化学键: 3