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

• ChemBase编号: 770698
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c1(n(ccn1)C)CN1CCC(CCC(=O)NCc2cc(Cl)ccc2)CC1
• Canonical SMILES: O=C(NCc1cccc(c1)Cl)CCC1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H27ClN4O/c1-24-12-9-22-19(24)15-25-10-7-16(8-11-25)5-6-20(26)23-14-17-3-2-4-18(21)13-17/h2-4,9,12-13,16H,5-8,10-11,14-15H2,1H3,(H,23,26)
• InChIKey: JSUBHXDKEAYTOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 40.77693 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.858494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5302861
• LogD (pH = 7.4): 2.1122596
• Log P: 2.544547
• 摩尔折射率: 105.4735 cm^3

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.36