N-(2-phenylpropan-2-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 661483
• 分子式: C26H36N4O
• 平均质量: 420.59024
• 单一同位素质量: 420.28891179
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)NC(c1ccccc1)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NC(c1ccccc1)(C)C
• InChI: InChI=1S/C26H36N4O/c1-26(2,23-10-4-3-5-11-23)28-25(31)22-9-7-15-30(20-22)24-12-16-29(17-13-24)19-21-8-6-14-27-18-21/h3-6,8,10-11,14,18,22,24H,7,9,12-13,15-17,19-20H2,1-2H3,(H,28,31)
• InChIKey: MNXOOURNQVKVFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylpropan-2-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-phenylpropan-2-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(1-methyl-1-phenylethyl)-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.524933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7973889
• LogD (pH = 7.4): 0.19822405
• Log P: 2.7911527
• 摩尔折射率: 126.5113 cm^3
• 极化性: 49.473232 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.19
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6