(furan-3-ylmethyl)(methyl)[(3-{[1-(4-phenylbenzoyl)piperidin-4-yl]oxy}phenyl)methyl]amine

• ChemBase编号: 859536
• 分子式: C31H32N2O3
• 平均质量: 480.59738
• 单一同位素质量: 480.24129289
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3cocc3)C)ccc2)CC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C31H32N2O3/c1-32(22-25-16-19-35-23-25)21-24-6-5-9-30(20-24)36-29-14-17-33(18-15-29)31(34)28-12-10-27(11-13-28)26-7-3-2-4-8-26/h2-13,16,19-20,23,29H,14-15,17-18,21-22H2,1H3
• InChIKey: NOFZGHQHKUVWGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-3-ylmethyl)(methyl)[(3-{[1-(4-phenylbenzoyl)piperidin-4-yl]oxy}phenyl)methyl]amine
• IUPAC传统名: (furan-3-ylmethyl)(methyl)[(3-{[1-(4-phenylbenzoyl)piperidin-4-yl]oxy}phenyl)methyl]amine
• 别名: (3-{[1-(4-biphenylylcarbonyl)-4-piperidinyl]oxy}benzyl)(3-furylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0878549
• LogD (pH = 7.4): 4.8214192
• Log P: 5.37679
• 摩尔折射率: 143.7189 cm^3
• 极化性: 56.409634 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 4.81
• LOG S: -5.67
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8