2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-methoxy-N-methylbenzamide

• ChemBase编号: 851100
• 分子式: C25H36N4O3
• 平均质量: 440.57834
• 单一同位素质量: 440.27874103
• SMILES: c1(C(=O)N(Cc2n(ccn2)CC)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(Cc1nccn1CC)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H36N4O3/c1-4-28-16-13-26-24(28)18-27(2)25(30)22-17-21(31-3)9-10-23(22)32-20-11-14-29(15-12-20)19-7-5-6-8-19/h9-10,13,16-17,19-20H,4-8,11-12,14-15,18H2,1-3H3
• InChIKey: SAHMCVAMJAXTDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-methoxy-N-methylbenzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(1-ethylimidazol-2-yl)methyl]-5-methoxy-N-methylbenzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-5-methoxy-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3098471
• LogD (pH = 7.4): 0.52872396
• Log P: 2.5970573
• 摩尔折射率: 126.2602 cm^3
• 极化性: 48.53285 Å^3
• 极化表面积: 59.83 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: 6
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.91
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6