N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 833856
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: N(C(c1c(ccc(c1)C)C)c1cnccc1)C(=O)C1CCN(Cc2occc2)CC1
• Canonical SMILES: Cc1ccc(c(c1)C(c1cccnc1)NC(=O)C1CCN(CC1)Cc1ccco1)C
• InChI: InChI=1S/C25H29N3O2/c1-18-7-8-19(2)23(15-18)24(21-5-3-11-26-16-21)27-25(29)20-9-12-28(13-10-20)17-22-6-4-14-30-22/h3-8,11,14-16,20,24H,9-10,12-13,17H2,1-2H3,(H,27,29)
• InChIKey: KTMIXVPZZQRYRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-1-(furan-2-ylmethyl)piperidine-4-carboxamide
• 别名: N-[(2,5-dimethylphenyl)(3-pyridinyl)methyl]-1-(2-furylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.956833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9871275
• LogD (pH = 7.4): 2.8212078
• Log P: 3.782617
• 摩尔折射率: 118.9133 cm^3
• 极化性: 45.74447 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -3.49
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6