N-(4-{4-[(oxolan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-3-phenylpropanamide

• ChemBase编号: 677943
• 分子式: C25H33N3O2
• 平均质量: 407.54842
• 单一同位素质量: 407.25727731
• SMILES: N1(c2ccc(NC(=O)CCc3ccccc3)cc2)CCC(NCC2OCCC2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCC1CCCO1)CCc1ccccc1
• InChI: InChI=1S/C25H33N3O2/c29-25(13-8-20-5-2-1-3-6-20)27-22-9-11-23(12-10-22)28-16-14-21(15-17-28)26-19-24-7-4-18-30-24/h1-3,5-6,9-12,21,24,26H,4,7-8,13-19H2,(H,27,29)
• InChIKey: HAMAQUVOWFQXOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{4-[(oxolan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-3-phenylpropanamide
• IUPAC传统名: N-(4-{4-[(oxolan-2-ylmethyl)amino]piperidin-1-yl}phenyl)-3-phenylpropanamide
• 别名: 3-phenyl-N-(4-{4-[(tetrahydro-2-furanylmethyl)amino]-1-piperidinyl}phenyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.778092
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4402577
• LogD (pH = 7.4): 1.2162579
• Log P: 3.6602557
• 摩尔折射率: 123.0836 cm^3
• 极化性: 46.970413 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: 3.49
• LOG S: -5.53
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8