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

• ChemBase编号: 384976
• 分子式: C27H43N3O2
• 平均质量: 441.64922
• 单一同位素质量: 441.33552763
• SMILES: N1(C(=O)CC2CCCC2)CC(COc2cc(CN(C3CCN(CC3)C)C)ccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccc(c1)OCC1CCCN(C1)C(=O)CC1CCCC1)C
• InChI: InChI=1S/C27H43N3O2/c1-28-15-12-25(13-16-28)29(2)19-23-9-5-11-26(17-23)32-21-24-10-6-14-30(20-24)27(31)18-22-7-3-4-8-22/h5,9,11,17,22,24-25H,3-4,6-8,10,12-16,18-21H2,1-2H3
• InChIKey: ISFWLPYWRQAFPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[3-(3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-[3-(3-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenoxymethyl)piperidin-1-yl]ethanone
• 别名: N-(3-{[1-(cyclopentylacetyl)-3-piperidinyl]methoxy}benzyl)-N,1-dimethyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6071906
• LogD (pH = 7.4): 0.8914225
• Log P: 3.3971703
• 摩尔折射率: 132.1328 cm^3
• 极化性: 51.76408 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.45
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8