[(3-{[1-(2-cyclopropylquinoline-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](furan-3-ylmethyl)methylamine

• ChemBase编号: 335893
• 分子式: C31H33N3O3
• 平均质量: 495.61202
• 单一同位素质量: 495.25219193
• SMILES: c1(C(=O)N2CCC(Oc3cc(CN(Cc4cocc4)C)ccc3)CC2)cc(nc2c1cccc2)C1CC1
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C31H33N3O3/c1-33(20-23-13-16-36-21-23)19-22-5-4-6-26(17-22)37-25-11-14-34(15-12-25)31(35)28-18-30(24-9-10-24)32-29-8-3-2-7-27(28)29/h2-8,13,16-18,21,24-25H,9-12,14-15,19-20H2,1H3
• InChIKey: IGSTYMNJRHSYNJ-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](furan-3-ylmethyl)methylamine
• IUPAC传统名: [(3-{[1-(2-cyclopropylquinoline-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](furan-3-ylmethyl)methylamine
• 别名: 1-[3-({1-[(2-cyclopropyl-4-quinolinyl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-(3-furylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5079348
• LogD (pH = 7.4): 4.2429957
• Log P: 4.798386
• 摩尔折射率: 144.4947 cm^3
• 极化性: 56.768475 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.15
• LOG S: -5.65
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8