1-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 510197
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(Cc2occc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccco1)NCc1ccccn1
• InChI: InChI=1S/C22H30N4O2/c27-22(24-15-19-6-1-2-10-23-19)18-5-3-11-26(16-18)20-8-12-25(13-9-20)17-21-7-4-14-28-21/h1-2,4,6-7,10,14,18,20H,3,5,8-9,11-13,15-17H2,(H,24,27)
• InChIKey: UAMKDVQJDVRKDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(furan-2-ylmethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(2-furylmethyl)-N-(2-pyridinylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.283022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3762946
• LogD (pH = 7.4): -1.3984196
• Log P: 1.2357194
• 摩尔折射率: 109.323 cm^3
• 极化性: 42.626587 Å^3
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.44
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6