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

• ChemBase编号: 317123
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(oc(cc1)COC)CN1CCC(CCC(=O)NCc2cnccc2)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C21H29N3O3/c1-26-16-20-6-5-19(27-20)15-24-11-8-17(9-12-24)4-7-21(25)23-14-18-3-2-10-22-13-18/h2-3,5-6,10,13,17H,4,7-9,11-12,14-16H2,1H3,(H,23,25)
• InChIKey: RUXZKCSCWIHEPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.152972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5556736
• LogD (pH = 7.4): 0.2653429
• Log P: 1.400482
• 摩尔折射率: 105.1688 cm^3
• 极化性: 40.67555 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.84
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 8