[(3-{[1-(furan-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine

• ChemBase编号: 566219
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: N1(C(=O)c2occc2)CC(COc2cc(CN(Cc3cc4c(nccc4)cc3)C)ccc2)CCC1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C29H31N3O3/c1-31(19-23-11-12-27-25(16-23)8-3-13-30-27)18-22-6-2-9-26(17-22)35-21-24-7-4-14-32(20-24)29(33)28-10-5-15-34-28/h2-3,5-6,8-13,15-17,24H,4,7,14,18-21H2,1H3
• InChIKey: DCZVPKWXHJHGLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(furan-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• IUPAC传统名: [(3-{[1-(furan-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl](methyl)(quinolin-6-ylmethyl)amine
• 别名: (3-{[1-(2-furoyl)-3-piperidinyl]methoxy}benzyl)methyl(6-quinolinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3889654
• LogD (pH = 7.4): 3.144961
• Log P: 4.309378
• 摩尔折射率: 137.1007 cm^3
• 极化性: 53.896458 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: 3.43
• LOG S: -5.08
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 8