N-[(4-hydroxyphenyl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 521766
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: N1(CC(C(=O)NCc2ccc(cc2)O)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCc1ccc(cc1)O
• InChI: InChI=1S/C24H32N4O2/c29-23-7-5-19(6-8-23)16-26-24(30)21-4-2-12-28(18-21)22-9-13-27(14-10-22)17-20-3-1-11-25-15-20/h1,3,5-8,11,15,21-22,29H,2,4,9-10,12-14,16-18H2,(H,26,30)
• InChIKey: LXFBMVCUJXLONU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.380898
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.788753
• LogD (pH = 7.4): -0.89384997
• Log P: 0.84521437
• 摩尔折射率: 119.4352 cm^3
• 极化性: 46.370064 Å^3
• 极化表面积: 68.7 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: 5
• 质子供体: 2
• Log P: 1.18
• LOG S: -1.31
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6