1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 582650
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: N1(C2CCN(Cc3cc4c(OCC4)cc3)CC2)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1ccc2c(c1)CCO2)NCc1cccnc1
• InChI: InChI=1S/C26H34N4O2/c31-26(28-18-21-2-1-10-27-17-21)22-5-13-30(14-6-22)24-7-11-29(12-8-24)19-20-3-4-25-23(16-20)9-15-32-25/h1-4,10,16-17,22,24H,5-9,11-15,18-19H2,(H,28,31)
• InChIKey: DVENHASAJXCKAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.451838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.041751
• LogD (pH = 7.4): -0.75647986
• Log P: 1.8203107
• 摩尔折射率: 127.3811 cm^3
• 极化性: 49.317898 Å^3
• 极化表面积: 57.7 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: 1.15
• LOG S: -3.12
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6