methyl({[3-(2-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-2-yl}ethoxy)phenyl]methyl})(quinolin-8-ylmethyl)amine

• ChemBase编号: 356488
• 分子式: C36H39N5O2
• 平均质量: 573.72716
• 单一同位素质量: 573.31037551
• SMILES: C(=O)(N1C(CCOc2cc(CN(Cc3c4ncccc4ccc3)C)ccc2)CCCC1)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C36H39N5O2/c1-39(27-32-13-6-11-30-14-7-18-37-35(30)32)25-29-10-5-16-34(24-29)43-22-17-33-15-2-3-21-41(33)36(42)31-12-4-9-28(23-31)26-40-20-8-19-38-40/h4-14,16,18-20,23-24,33H,2-3,15,17,21-22,25-27H2,1H3
• InChIKey: BCGRGBILKLJBFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[3-(2-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-2-yl}ethoxy)phenyl]methyl})(quinolin-8-ylmethyl)amine
• IUPAC传统名: methyl({[3-(2-{1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-2-yl}ethoxy)phenyl]methyl})(quinolin-8-ylmethyl)amine
• 别名: N-methyl-1-[3-(2-{1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-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): 2.8695703
• LogD (pH = 7.4): 4.588884
• Log P: 5.8612385
• 摩尔折射率: 182.7522 cm^3
• 极化性: 67.06131 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.98
• LOG S: -7.03
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 11