2-cyclopentyl-1-{4-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}-2-phenylethan-1-one

• ChemBase编号: 859551
• 分子式: C31H40N4O2
• 平均质量: 500.6749
• 单一同位素质量: 500.31512654
• SMILES: C(=O)(N1CCC(CC1)Oc1ccc(CN(Cc2cn(nc2)C)C)cc1)C(c1ccccc1)C1CCCC1
• Canonical SMILES: CN(Cc1cnn(c1)C)Cc1ccc(cc1)OC1CCN(CC1)C(=O)C(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C31H40N4O2/c1-33(22-25-20-32-34(2)23-25)21-24-12-14-28(15-13-24)37-29-16-18-35(19-17-29)31(36)30(27-10-6-7-11-27)26-8-4-3-5-9-26/h3-5,8-9,12-15,20,23,27,29-30H,6-7,10-11,16-19,21-22H2,1-2H3
• InChIKey: RWWFCNGZERGFLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-{4-[4-({methyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}-2-phenylethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-{4-[4-({methyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)phenoxy]piperidin-1-yl}-2-phenylethanone
• 别名: 1-[4-({1-[cyclopentyl(phenyl)acetyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.417116
• LogD (pH = 7.4): 4.1486745
• Log P: 4.6973305
• 摩尔折射率: 160.148 cm^3
• 极化性: 57.66961 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.68
• LOG S: -5.53
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9