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

• ChemBase编号: 454066
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: c1(n(ccn1)CC)CN1CCC(CCC(=O)NCC2OCCC2)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)CCC(=O)NCC1CCCO1
• InChI: InChI=1S/C19H32N4O2/c1-2-23-12-9-20-18(23)15-22-10-7-16(8-11-22)5-6-19(24)21-14-17-4-3-13-25-17/h9,12,16-17H,2-8,10-11,13-15H2,1H3,(H,21,24)
• InChIKey: SKGLEMXNBNMUFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.678846
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0319539
• LogD (pH = 7.4): 0.55695087
• Log P: 0.9914263
• 摩尔折射率: 99.0594 cm^3
• 极化性: 38.49716 Å^3
• 极化表面积: 59.39 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: 1.14
• LOG S: -3.03
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7