2-cyclopentyl-1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 397812
• 分子式: C30H42N4O2
• 平均质量: 490.68008
• 单一同位素质量: 490.3307766
• SMILES: N1(C(=O)CC2CCCC2)CC(COc2ccc(CN3CCN(Cc4cnccc4)CC3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccc(cc1)CN1CCN(CC1)Cc1cccnc1)CC1CCCC1
• InChI: InChI=1S/C30H42N4O2/c35-30(19-25-5-1-2-6-25)34-14-4-8-28(23-34)24-36-29-11-9-26(10-12-29)21-32-15-17-33(18-16-32)22-27-7-3-13-31-20-27/h3,7,9-13,20,25,28H,1-2,4-6,8,14-19,21-24H2
• InChIKey: TVWHVLQJTWPFTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-[3-(4-{[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl}phenoxymethyl)piperidin-1-yl]ethanone
• 别名: 1-(4-{[1-(cyclopentylacetyl)-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): 1.399048
• LogD (pH = 7.4): 3.1426668
• Log P: 3.7242846
• 摩尔折射率: 145.1875 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: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.96
• LOG S: -3.63
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9