N-(3-{4-[(oxolan-3-yl)amino]piperidin-1-yl}phenyl)-4-phenylbutanamide

• ChemBase编号: 412643
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(c2cc(NC(=O)CCCc3ccccc3)ccc2)CCC(NC2CCOC2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NC1COCC1)CCCc1ccccc1
• InChI: InChI=1S/C25H33N3O2/c29-25(11-4-8-20-6-2-1-3-7-20)27-22-9-5-10-24(18-22)28-15-12-21(13-16-28)26-23-14-17-30-19-23/h1-3,5-7,9-10,18,21,23,26H,4,8,11-17,19H2,(H,27,29)
• InChIKey: LUBYUHVTMJTOFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(oxolan-3-yl)amino]piperidin-1-yl}phenyl)-4-phenylbutanamide
• IUPAC传统名: N-{3-[4-(oxolan-3-ylamino)piperidin-1-yl]phenyl}-4-phenylbutanamide
• 别名: 4-phenyl-N-{3-[4-(tetrahydro-3-furanylamino)-1-piperidinyl]phenyl}butanamide

理论计算性质

JChem

• Acid pKa: 14.105569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.38277432
• LogD (pH = 7.4): 1.2821685
• Log P: 3.5874617
• 摩尔折射率: 123.04 cm^3
• 极化性: 46.971542 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 3.25
• LOG S: -5.3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8