N-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]naphthalene-1-carboxamide

• ChemBase编号: 384005
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C(=O)(c1c2c(ccc1)cccc2)NCC1CN(Cc2oc(cc2)CO)CCC1
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)CNC(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C23H26N2O3/c26-16-20-11-10-19(28-20)15-25-12-4-5-17(14-25)13-24-23(27)22-9-3-7-18-6-1-2-8-21(18)22/h1-3,6-11,17,26H,4-5,12-16H2,(H,24,27)
• InChIKey: BRNSESOOHZLDIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]naphthalene-1-carboxamide
• IUPAC传统名: N-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]naphthalene-1-carboxamide
• 别名: N-[(1-{[5-(hydroxymethyl)-2-furyl]methyl}-3-piperidinyl)methyl]-1-naphthamide

理论计算性质

JChem

• Acid pKa: 13.716966
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.07062839
• LogD (pH = 7.4): 1.7020738
• Log P: 2.5033736
• 摩尔折射率: 110.3505 cm^3
• 极化性: 43.277336 Å^3
• 极化表面积: 65.71 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: 2
• Log P: 2.64
• LOG S: -3.99
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6