5-phenyl-N-(4-{4-[(pyridin-4-ylmethyl)amino]piperidin-1-yl}phenyl)pentanamide

• ChemBase编号: 686419
• 分子式: C28H34N4O
• 平均质量: 442.59576
• 单一同位素质量: 442.27326173
• SMILES: N1(c2ccc(NC(=O)CCCCc3ccccc3)cc2)CCC(NCc2ccncc2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCc1ccncc1)CCCCc1ccccc1
• InChI: InChI=1S/C28H34N4O/c33-28(9-5-4-8-23-6-2-1-3-7-23)31-26-10-12-27(13-11-26)32-20-16-25(17-21-32)30-22-24-14-18-29-19-15-24/h1-3,6-7,10-15,18-19,25,30H,4-5,8-9,16-17,20-22H2,(H,31,33)
• InChIKey: PBKBDNDDXPMCSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-phenyl-N-(4-{4-[(pyridin-4-ylmethyl)amino]piperidin-1-yl}phenyl)pentanamide
• IUPAC传统名: 5-phenyl-N-(4-{4-[(pyridin-4-ylmethyl)amino]piperidin-1-yl}phenyl)pentanamide
• 别名: 5-phenyl-N-(4-{4-[(4-pyridinylmethyl)amino]-1-piperidinyl}phenyl)pentanamide

理论计算性质

JChem

• Acid pKa: 15.799845
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4723251
• LogD (pH = 7.4): 2.643391
• Log P: 4.6376047
• 摩尔折射率: 136.4866 cm^3
• 极化性: 51.966496 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.21
• LOG S: -6.67
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 10