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

• ChemBase编号: 842124
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C2CCN(Cc3cocc3)CC2)CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cocc1)NCc1ccccn1
• InChI: InChI=1S/C22H30N4O2/c27-22(24-15-20-3-1-2-9-23-20)19-4-12-26(13-5-19)21-6-10-25(11-7-21)16-18-8-14-28-17-18/h1-3,8-9,14,17,19,21H,4-7,10-13,15-16H2,(H,24,27)
• InChIKey: HNVWNDQKJZCNJM-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-4-carboxamide
• IUPAC传统名: 1-[1-(furan-3-ylmethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(3-furylmethyl)-N-(2-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.400445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3887882
• LogD (pH = 7.4): -1.296505
• Log P: 1.1598109
• 摩尔折射率: 109.5995 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: 0.27
• LOG S: -2.06
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 6