1-[1-(3-ethynylbenzoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 436539
• 分子式: C25H33N3O3
• 平均质量: 423.54782
• 单一同位素质量: 423.25219193
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1)c1cc(C#C)ccc1
• Canonical SMILES: C#Cc1cccc(c1)C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C25H33N3O3/c1-2-19-5-3-6-21(17-19)25(30)28-14-10-22(11-15-28)27-12-8-20(9-13-27)24(29)26-18-23-7-4-16-31-23/h1,3,5-6,17,20,22-23H,4,7-16,18H2,(H,26,29)
• InChIKey: VJBOVWBXPYDGEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-ethynylbenzoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(3-ethynylbenzoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(3-ethynylbenzoyl)-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.849002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9432362
• LogD (pH = 7.4): -0.47165605
• Log P: 1.3573128
• 摩尔折射率: 118.9087 cm^3
• 极化性: 46.443398 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -4.33
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6