N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide

• ChemBase编号: 319203
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C1(C(=O)NCCC2N(CCC2)C)(Oc2cc3c(nccc3)cc2)CCNCC1
• Canonical SMILES: CN1CCCC1CCNC(=O)C1(CCNCC1)Oc1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H30N4O2/c1-26-15-3-5-18(26)8-12-25-21(27)22(9-13-23-14-10-22)28-19-6-7-20-17(16-19)4-2-11-24-20/h2,4,6-7,11,16,18,23H,3,5,8-10,12-15H2,1H3,(H,25,27)
• InChIKey: KYUZXCJWGZVTFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide
• 别名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-(quinolin-6-yloxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.231323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.294364
• LogD (pH = 7.4): -2.8350596
• Log P: 1.2840201
• 摩尔折射率: 109.5379 cm^3
• 极化性: 44.377243 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