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

• ChemBase编号: 704339
• 分子式: C21H29ClN4O
• 平均质量: 388.93416
• 单一同位素质量: 388.20298925
• SMILES: c1(n(ccn1)CC)CN1CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)CCC(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C21H29ClN4O/c1-2-26-13-10-23-20(26)16-25-11-8-17(9-12-25)6-7-21(27)24-15-18-4-3-5-19(22)14-18/h3-5,10,13-14,17H,2,6-9,11-12,15-16H2,1H3,(H,24,27)
• InChIKey: VONOPQOWNNPSCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.85776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8779749
• LogD (pH = 7.4): 2.4668796
• Log P: 2.901355
• 摩尔折射率: 110.2221 cm^3
• 极化性: 42.6173 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.03
• LOG S: -4.53
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7