N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(quinolin-5-yloxy)piperidine-4-carboxamide

• ChemBase编号: 625874
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C1(Oc2c3c(nccc3)ccc2)(C(=O)NCCC2N(CCC2)C)CCNCC1
• Canonical SMILES: CN1CCCC1CCNC(=O)C1(CCNCC1)Oc1cccc2c1cccn2
• InChI: InChI=1S/C22H30N4O2/c1-26-16-4-5-17(26)9-13-25-21(27)22(10-14-23-15-11-22)28-20-8-2-7-19-18(20)6-3-12-24-19/h2-3,6-8,12,17,23H,4-5,9-11,13-16H2,1H3,(H,25,27)
• InChIKey: WMTSYBMWYWIPIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(quinolin-5-yloxy)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(quinolin-5-yloxy)piperidine-4-carboxamide
• 别名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(quinolin-5-yloxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.253661
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.337406
• LogD (pH = 7.4): -2.8357093
• Log P: 1.2840201
• 摩尔折射率: 109.5379 cm^3
• 极化性: 44.380596 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 1.98
• LOG S: -3.68
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6