N-ethyl-N-(pyridin-4-ylmethyl)-4-(quinolin-6-yloxy)piperidine-4-carboxamide

• ChemBase编号: 528546
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: C(=O)(C1(Oc2cc3c(nccc3)cc2)CCNCC1)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)C1(CCNCC1)Oc1ccc2c(c1)cccn2)Cc1ccncc1
• InChI: InChI=1S/C23H26N4O2/c1-2-27(17-18-7-12-24-13-8-18)22(28)23(9-14-25-15-10-23)29-20-5-6-21-19(16-20)4-3-11-26-21/h3-8,11-13,16,25H,2,9-10,14-15,17H2,1H3
• InChIKey: NXIMJXRPDBKVQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(pyridin-4-ylmethyl)-4-(quinolin-6-yloxy)piperidine-4-carboxamide
• IUPAC传统名: N-ethyl-N-(pyridin-4-ylmethyl)-4-(quinolin-6-yloxy)piperidine-4-carboxamide
• 别名: N-ethyl-N-(pyridin-4-ylmethyl)-4-(quinolin-6-yloxy)piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5204594
• LogD (pH = 7.4): -0.3515518
• Log P: 1.827136
• 摩尔折射率: 111.5432 cm^3
• 极化性: 44.907146 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.25
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6