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

• ChemBase编号: 316241
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)NCc2cnccc2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)CCC(=O)NCc1cccnc1
• InChI: InChI=1S/C21H27N3O4/c1-27-15-18-5-6-19(28-18)21(26)24-11-8-16(9-12-24)4-7-20(25)23-14-17-3-2-10-22-13-17/h2-3,5-6,10,13,16H,4,7-9,11-12,14-15H2,1H3,(H,23,25)
• InChIKey: BCTDGBBGYNAHLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.921428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6845384
• LogD (pH = 7.4): 0.75606394
• Log P: 0.7570777
• 摩尔折射率: 105.4979 cm^3
• 极化性: 40.18174 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -4.15
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7