3-(1-{[4-(propan-2-yl)phenyl]methyl}piperidin-3-yl)-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 586085
• 分子式: C27H38N4O
• 平均质量: 434.61682
• 单一同位素质量: 434.30456186
• SMILES: N1(C(=O)CCC2CN(Cc3ccc(cc3)C(C)C)CCC2)CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CCC1CCCN(C1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C27H38N4O/c1-22(2)25-11-8-24(9-12-25)21-29-15-5-6-23(20-29)10-13-27(32)31-18-16-30(17-19-31)26-7-3-4-14-28-26/h3-4,7-9,11-12,14,22-23H,5-6,10,13,15-21H2,1-2H3
• InChIKey: BZMDCSRRVSLVEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-(propan-2-yl)phenyl]methyl}piperidin-3-yl)-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-{1-[(4-isopropylphenyl)methyl]piperidin-3-yl}-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 1-{3-[1-(4-isopropylbenzyl)-3-piperidinyl]propanoyl}-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5871632
• LogD (pH = 7.4): 2.959659
• Log P: 4.699321
• 摩尔折射率: 132.5933 cm^3
• 极化性: 50.846195 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -5.49
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6