N,N-dimethyl-4-(3-phenylpiperazine-1-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 690353
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: C(=O)(N1CCC(C(=O)N2CC(NCC2)c2ccccc2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCNC(C1)c1ccccc1)C1CCN(CC1)C(=O)N(C)C
• InChI: InChI=1S/C19H28N4O2/c1-21(2)19(25)22-11-8-16(9-12-22)18(24)23-13-10-20-17(14-23)15-6-4-3-5-7-15/h3-7,16-17,20H,8-14H2,1-2H3
• InChIKey: ZYUDVPKXUXFTDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-(3-phenylpiperazine-1-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-(3-phenylpiperazine-1-carbonyl)piperidine-1-carboxamide
• 别名: N,N-dimethyl-4-[(3-phenylpiperazin-1-yl)carbonyl]piperidine-1-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2145042
• LogD (pH = 7.4): 0.27595022
• Log P: 0.4927024
• 摩尔折射率: 97.7651 cm^3
• 极化性: 37.888424 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: 1.31
• LOG S: -2.83
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 2