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

• ChemBase编号: 553905
• 分子式: C30H41N3O2
• 平均质量: 475.66544
• 单一同位素质量: 475.31987757
• SMILES: N1(C(=O)CC2CCCC2)CC(COc2ccc(CN3CCN(CC3)c3ccccc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccc(cc1)CN1CCN(CC1)c1ccccc1)CC1CCCC1
• InChI: InChI=1S/C30H41N3O2/c34-30(21-25-7-4-5-8-25)33-16-6-9-27(23-33)24-35-29-14-12-26(13-15-29)22-31-17-19-32(20-18-31)28-10-2-1-3-11-28/h1-3,10-15,25,27H,4-9,16-24H2
• InChIKey: VVJITDCEMPBRTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-(3-{4-[(4-phenylpiperazin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-(3-{4-[(4-phenylpiperazin-1-yl)methyl]phenoxymethyl}piperidin-1-yl)ethanone
• 别名: 1-(4-{[1-(cyclopentylacetyl)-3-piperidinyl]methoxy}benzyl)-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.845753
• LogD (pH = 7.4): 4.5731497
• Log P: 5.108604
• 摩尔折射率: 143.2303 cm^3
• 极化性: 55.45396 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.6
• LOG S: -5.98
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8