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

• ChemBase编号: 661026
• 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(Cc2cocc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cocc1)NCc1ccccn1
• InChI: InChI=1S/C22H30N4O2/c27-22(24-14-20-5-1-2-9-23-20)19-4-3-10-26(16-19)21-6-11-25(12-7-21)15-18-8-13-28-17-18/h1-2,5,8-9,13,17,19,21H,3-4,6-7,10-12,14-16H2,(H,24,27)
• InChIKey: IJXNXNFNNGRLQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.321066
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.25982
• LogD (pH = 7.4): -1.3437049
• Log P: 1.3157184
• 摩尔折射率: 109.4455 cm^3
• 极化性: 42.62582 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: -2.05
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6