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

• ChemBase编号: 837379
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: N1(c2cc(NC(=O)CCCc3ccccc3)ccc2)CCC(NC2CCOCC2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NC1CCOCC1)CCCc1ccccc1
• InChI: InChI=1S/C26H35N3O2/c30-26(11-4-8-21-6-2-1-3-7-21)28-24-9-5-10-25(20-24)29-16-12-22(13-17-29)27-23-14-18-31-19-15-23/h1-3,5-7,9-10,20,22-23,27H,4,8,11-19H2,(H,28,30)
• InChIKey: UAMDYECRDYVCSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(oxan-4-yl)amino]piperidin-1-yl}phenyl)-4-phenylbutanamide
• IUPAC传统名: N-{3-[4-(oxan-4-ylamino)piperidin-1-yl]phenyl}-4-phenylbutanamide
• 别名: 4-phenyl-N-{3-[4-(tetrahydro-2H-pyran-4-ylamino)-1-piperidinyl]phenyl}butanamide

理论计算性质

JChem

• Acid pKa: 14.105646
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4109882
• LogD (pH = 7.4): 0.81172514
• Log P: 3.6474214
• 摩尔折射率: 127.9054 cm^3
• 极化性: 48.81596 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: 2.79
• LOG S: -5.66
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8