3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 610067
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)CCC(=O)NCC1CCCO1)C
• InChI: InChI=1S/C20H34N4O2/c1-3-19-22-15(2)18(23-19)14-24-10-8-16(9-11-24)6-7-20(25)21-13-17-5-4-12-26-17/h16-17H,3-14H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: WYFLPNKAPXOAGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-{1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.441598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0700696
• LogD (pH = 7.4): 0.08944429
• Log P: 1.2127477
• 摩尔折射率: 103.6237 cm^3
• 极化性: 40.264065 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.38
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7