N-(furan-2-ylmethyl)-4-[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]pyridine-2-carboxamide

• ChemBase编号: 533644
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(c2cc(C(=O)NCc3occc3)ncc2)CCC(C(C(C)C)O)CC1
• Canonical SMILES: CC(C(C1CCN(CC1)c1ccnc(c1)C(=O)NCc1ccco1)O)C
• InChI: InChI=1S/C20H27N3O3/c1-14(2)19(24)15-6-9-23(10-7-15)16-5-8-21-18(12-16)20(25)22-13-17-4-3-11-26-17/h3-5,8,11-12,14-15,19,24H,6-7,9-10,13H2,1-2H3,(H,22,25)
• InChIKey: QXHAKPPWQQAOBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-4-[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]pyridine-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-4-[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]pyridine-2-carboxamide
• 别名: N-(2-furylmethyl)-4-[4-(1-hydroxy-2-methylpropyl)-1-piperidinyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.189016
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1276557
• LogD (pH = 7.4): 2.190366
• Log P: 2.1912344
• 摩尔折射率: 100.893 cm^3
• 极化性: 38.17822 Å^3
• 极化表面积: 78.6 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: 0.4
• LOG S: -2.15
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6