N-cyclopropyl-4-methoxy-2-{[1-(quinolin-5-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 840323
• 分子式: C26H29N3O3
• 平均质量: 431.52676
• 单一同位素质量: 431.2208918
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2c3c(nccc3)ccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cccc2c1cccn2)C(=O)NC1CC1
• InChI: InChI=1S/C26H29N3O3/c1-31-21-9-10-23(26(30)28-19-7-8-19)25(16-21)32-20-11-14-29(15-12-20)17-18-4-2-6-24-22(18)5-3-13-27-24/h2-6,9-10,13,16,19-20H,7-8,11-12,14-15,17H2,1H3,(H,28,30)
• InChIKey: DAGUMMGPXYQWAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-2-{[1-(quinolin-5-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-2-{[1-(quinolin-5-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: N-cyclopropyl-4-methoxy-2-{[1-(5-quinolinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.3357725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06705925
• LogD (pH = 7.4): 1.7673843
• Log P: 3.106718
• 摩尔折射率: 124.1557 cm^3
• 极化性: 49.21526 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.89
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 6