3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 648369
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C17H25N5O2/c18-17(24)22-7-3-4-14(12-22)16(23)21-10-8-20(9-11-21)13-15-5-1-2-6-19-15/h1-2,5-6,14H,3-4,7-13H2,(H2,18,24)
• InChIKey: QTHCYSJBFDBROB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]piperidine-1-carboxamide
• 别名: 3-{[4-(2-pyridinylmethyl)-1-piperazinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.820165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9692808
• LogD (pH = 7.4): -0.6186072
• Log P: -0.611662
• 摩尔折射率: 90.7631 cm^3
• 极化性: 35.165024 Å^3
• 极化表面积: 82.77 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: 4
• 质子供体: 1
• Log P: -0.51
• LOG S: -0.95
• 极化表面积: 82.77 Å^2
• 可自由旋转的化学键: 3