1-methyl-N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidine-2-carboxamide

• ChemBase编号: 679132
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: c1(c2ncccc2ccc1)CN(Cc1cc(OCCNC(=O)C2N(C)CCCC2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCNC(=O)C1CCCCN1C
• InChI: InChI=1S/C27H34N4O2/c1-30(20-23-10-6-9-22-11-7-14-28-26(22)23)19-21-8-5-12-24(18-21)33-17-15-29-27(32)25-13-3-4-16-31(25)2/h5-12,14,18,25H,3-4,13,15-17,19-20H2,1-2H3,(H,29,32)
• InChIKey: LIPVAPWGJJRTOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidine-2-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidine-2-carboxamide
• 别名: 1-methyl-N-[2-(3-{[methyl(8-quinolinylmethyl)amino]methyl}phenoxy)ethyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.440703
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5476348
• LogD (pH = 7.4): 1.874156
• Log P: 3.6147828
• 摩尔折射率: 132.3077 cm^3
• 极化性: 52.88866 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -3.23
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9