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

• ChemBase编号: 747569
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1)c1cc(c(cc1)C)C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1ccc(c(c1)C)C)NCC1CCCO1
• InChI: InChI=1S/C25H37N3O3/c1-18-5-6-21(16-19(18)2)25(30)28-13-9-22(10-14-28)27-11-7-20(8-12-27)24(29)26-17-23-4-3-15-31-23/h5-6,16,20,22-23H,3-4,7-15,17H2,1-2H3,(H,26,29)
• InChIKey: LJWKMLPLCFWLCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(3,4-dimethylbenzoyl)-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): -1.0734619
• LogD (pH = 7.4): 0.38791135
• Log P: 2.2333202
• 摩尔折射率: 123.8188 cm^3
• 极化性: 47.395874 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: 1.16
• LOG S: -4.55
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5