[(3-{[1-(2-cyclopropylquinoline-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 341167
• 分子式: C30H32N4O2S
• 平均质量: 512.66568
• 单一同位素质量: 512.22459728
• SMILES: c1(C(=O)N2CCC(Oc3cc(CN(Cc4nccs4)C)ccc3)CC2)cc(nc2c1cccc2)C1CC1
• Canonical SMILES: CN(Cc1nccs1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C30H32N4O2S/c1-33(20-29-31-13-16-37-29)19-21-5-4-6-24(17-21)36-23-11-14-34(15-12-23)30(35)26-18-28(22-9-10-22)32-27-8-3-2-7-25(26)27/h2-8,13,16-18,22-23H,9-12,14-15,19-20H2,1H3
• InChIKey: OTJPSDCLNPFUPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(2-cyclopropylquinoline-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: [(3-{[1-(2-cyclopropylquinoline-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: 1-[3-({1-[(2-cyclopropyl-4-quinolinyl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2287683
• LogD (pH = 7.4): 4.3218865
• Log P: 4.3900995
• 摩尔折射率: 146.5167 cm^3
• 极化性: 57.66893 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.32
• LOG S: -6.15
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8