3-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 442359
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(oc(c(c1)C)C)CN1CCC(CCC(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C21H29N3O2/c1-16-12-20(26-17(16)2)15-24-10-7-18(8-11-24)5-6-21(25)23-14-19-4-3-9-22-13-19/h3-4,9,12-13,18H,5-8,10-11,14-15H2,1-2H3,(H,23,25)
• InChIKey: FQROEMIAOZUWDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-{1-[(4,5-dimethyl-2-furyl)methyl]-4-piperidinyl}-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.182153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.89994943
• LogD (pH = 7.4): 0.8105344
• Log P: 2.3176868
• 摩尔折射率: 103.9151 cm^3
• 极化性: 39.83105 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.73
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7