methyl[(3-{2-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](quinolin-8-ylmethyl)amine

• ChemBase编号: 709647
• 分子式: C30H34N4O2S
• 平均质量: 514.68156
• 单一同位素质量: 514.24024735
• SMILES: c1(C(=O)N2C(CCOc3cc(CN(Cc4c5ncccc5ccc4)C)ccc3)CCCC2)nc(sc1)C
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1cccc(c1)OCCC1CCCCN1C(=O)c1csc(n1)C
• InChI: InChI=1S/C30H34N4O2S/c1-22-32-28(21-37-22)30(35)34-16-4-3-12-26(34)14-17-36-27-13-5-8-23(18-27)19-33(2)20-25-10-6-9-24-11-7-15-31-29(24)25/h5-11,13,15,18,21,26H,3-4,12,14,16-17,19-20H2,1-2H3
• InChIKey: RLBMLHWQAYNIRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-{2-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](quinolin-8-ylmethyl)amine
• IUPAC传统名: methyl[(3-{2-[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-2-yl]ethoxy}phenyl)methyl](quinolin-8-ylmethyl)amine
• 别名: N-methyl-1-[3-(2-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-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): 1.8850654
• LogD (pH = 7.4): 3.60426
• Log P: 4.876613
• 摩尔折射率: 148.5133 cm^3
• 极化性: 58.405952 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.52
• LOG S: -5.81
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 9