4-({1-[(4-ethynylphenyl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 555072
• 分子式: C27H27N3O2
• 平均质量: 425.52218
• 单一同位素质量: 425.21032712
• SMILES: C(=O)(NCc1ncccc1)c1ccc(OC2CCN(Cc3ccc(C#C)cc3)CC2)cc1
• Canonical SMILES: C#Cc1ccc(cc1)CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C27H27N3O2/c1-2-21-6-8-22(9-7-21)20-30-17-14-26(15-18-30)32-25-12-10-23(11-13-25)27(31)29-19-24-5-3-4-16-28-24/h1,3-13,16,26H,14-15,17-20H2,(H,29,31)
• InChIKey: KWPJMTWVTBRKAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(4-ethynylphenyl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 4-({1-[(4-ethynylphenyl)methyl]piperidin-4-yl}oxy)-N-(pyridin-2-ylmethyl)benzamide
• 别名: 4-{[1-(4-ethynylbenzyl)-4-piperidinyl]oxy}-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.896722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62044305
• LogD (pH = 7.4): 2.4082386
• Log P: 3.380278
• 摩尔折射率: 123.6658 cm^3
• 极化性: 48.397915 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.79
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8