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

• ChemBase编号: 728025
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCC(CC1)OCc1ncccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C18H26N4O3/c19-18(24)22-9-3-4-14(12-22)17(23)21-10-6-16(7-11-21)25-13-15-5-1-2-8-20-15/h1-2,5,8,14,16H,3-4,6-7,9-13H2,(H2,19,24)
• InChIKey: AYMUELIAIFCOAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[4-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]piperidine-1-carboxamide
• 别名: 3-{[4-(2-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.803387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.50573605
• LogD (pH = 7.4): -0.49769893
• Log P: -0.49759543
• 摩尔折射率: 93.1885 cm^3
• 极化性: 36.186424 Å^3
• 极化表面积: 88.76 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: 1
• Log P: -0.73
• LOG S: -1.11
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 4