2-cyclopentyl-1-[4-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 480773
• 分子式: C24H33N3O2S
• 平均质量: 427.60272
• 单一同位素质量: 427.22934831
• SMILES: N1(C(=O)CC2CCCC2)CCC(Oc2cc(CN(Cc3ncsc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cscn1)Cc1cccc(c1)OC1CCN(CC1)C(=O)CC1CCCC1
• InChI: InChI=1S/C24H33N3O2S/c1-26(16-21-17-30-18-25-21)15-20-7-4-8-23(13-20)29-22-9-11-27(12-10-22)24(28)14-19-5-2-3-6-19/h4,7-8,13,17-19,22H,2-3,5-6,9-12,14-16H2,1H3
• InChIKey: QAYKLCNUHVKRAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[4-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-cyclopentyl-1-[4-(3-{[methyl(1,3-thiazol-4-ylmethyl)amino]methyl}phenoxy)piperidin-1-yl]ethanone
• 别名: (3-{[1-(cyclopentylacetyl)-4-piperidinyl]oxy}benzyl)methyl(1,3-thiazol-4-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2878706
• LogD (pH = 7.4): 3.2808323
• Log P: 3.3329446
• 摩尔折射率: 121.2613 cm^3
• 极化性: 47.26661 Å^3
• 极化表面积: 45.67 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: 2.36
• LOG S: -3.9
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8