2-[cyclopentyl(methyl)amino]-1-[4-(4-methoxyphenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 727870
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(cc1)OC)CN(C1CCCC1)C
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)C(=O)CN(C1CCCC1)C
• InChI: InChI=1S/C20H30N2O3/c1-21(16-5-3-4-6-16)15-20(23)22-13-11-19(12-14-22)25-18-9-7-17(24-2)8-10-18/h7-10,16,19H,3-6,11-15H2,1-2H3
• InChIKey: YYDBPKJPDZPHAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[cyclopentyl(methyl)amino]-1-[4-(4-methoxyphenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[cyclopentyl(methyl)amino]-1-[4-(4-methoxyphenoxy)piperidin-1-yl]ethanone
• 别名: N-{2-[4-(4-methoxyphenoxy)-1-piperidinyl]-2-oxoethyl}-N-methylcyclopentanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6918126
• LogD (pH = 7.4): 1.0644263
• Log P: 2.157804
• 摩尔折射率: 98.5489 cm^3
• 极化性: 38.738518 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.6
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6