1-{2-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidin-1-yl}-2-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 341924
• 分子式: C32H42N4O2
• 平均质量: 514.70148
• 单一同位素质量: 514.3307766
• SMILES: C(=O)(N1C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1)CN1CCCCC1
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCC1CCCCN1C(=O)CN1CCCCC1
• InChI: InChI=1S/C32H42N4O2/c1-34(24-28-12-8-11-27-13-9-17-33-32(27)28)23-26-10-7-15-30(22-26)38-21-16-29-14-3-6-20-36(29)31(37)25-35-18-4-2-5-19-35/h7-13,15,17,22,29H,2-6,14,16,18-21,23-25H2,1H3
• InChIKey: WOUUPFRMPVKLJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidin-1-yl}-2-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{2-[2-(3-{[methyl(quinolin-8-ylmethyl)amino]methyl}phenoxy)ethyl]piperidin-1-yl}-2-(piperidin-1-yl)ethanone
• 别名: N-methyl-1-(3-{2-[1-(1-piperidinylacetyl)-2-piperidinyl]ethoxy}phenyl)-N-(8-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7268794
• LogD (pH = 7.4): 2.7350996
• Log P: 4.5965953
• 摩尔折射率: 154.1367 cm^3
• 极化性: 61.380608 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.62
• LOG S: -4.35
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 10