3-({5-[(4-benzylpiperidin-1-yl)methyl]-1,2-oxazol-3-yl}formamido)propanamide

• ChemBase编号: 662020
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NCCC(=O)N
• Canonical SMILES: O=C(c1noc(c1)CN1CCC(CC1)Cc1ccccc1)NCCC(=O)N
• InChI: InChI=1S/C20H26N4O3/c21-19(25)6-9-22-20(26)18-13-17(27-23-18)14-24-10-7-16(8-11-24)12-15-4-2-1-3-5-15/h1-5,13,16H,6-12,14H2,(H2,21,25)(H,22,26)
• InChIKey: IEQIQZWFLDBJRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5-[(4-benzylpiperidin-1-yl)methyl]-1,2-oxazol-3-yl}formamido)propanamide
• IUPAC传统名: 3-({5-[(4-benzylpiperidin-1-yl)methyl]-1,2-oxazol-3-yl}formamido)propanamide
• 别名: N-(3-amino-3-oxopropyl)-5-[(4-benzylpiperidin-1-yl)methyl]isoxazole-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.210399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7839576
• LogD (pH = 7.4): 0.8832782
• Log P: 1.2831671
• 摩尔折射率: 103.5161 cm^3
• 极化性: 39.1095 Å^3
• 极化表面积: 101.46 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: 2
• Log P: 0.1
• LOG S: -3.3
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 8