1-({4-[(1-cyclohexanecarbonylpiperidin-3-yl)methoxy]phenyl}methyl)-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 395637
• 分子式: C30H42N4O2
• 平均质量: 490.68008
• 单一同位素质量: 490.3307766
• SMILES: N1(C(=O)C2CCCCC2)CC(COc2ccc(CN3CCN(Cc4cnccc4)CC3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCCC1)N1CCCC(C1)COc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C30H42N4O2/c35-30(28-8-2-1-3-9-28)34-15-5-7-27(23-34)24-36-29-12-10-25(11-13-29)21-32-16-18-33(19-17-32)22-26-6-4-14-31-20-26/h4,6,10-14,20,27-28H,1-3,5,7-9,15-19,21-24H2
• InChIKey: KESKPTDHECZWNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(1-cyclohexanecarbonylpiperidin-3-yl)methoxy]phenyl}methyl)-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-({4-[(1-cyclohexanecarbonylpiperidin-3-yl)methoxy]phenyl}methyl)-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-(4-{[1-(cyclohexylcarbonyl)-3-piperidinyl]methoxy}benzyl)-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.655014
• LogD (pH = 7.4): 3.398634
• Log P: 3.9802518
• 摩尔折射率: 145.2134 cm^3
• 极化性: 56.77325 Å^3
• 极化表面积: 48.91 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: 5
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.35
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8