1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4-(3-methylphenoxy)piperidine

• ChemBase编号: 435515
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: C(=O)([C@H]1N(CSC1)C)N1CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: CN1CSC[C@H]1C(=O)N1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C17H24N2O2S/c1-13-4-3-5-15(10-13)21-14-6-8-19(9-7-14)17(20)16-11-22-12-18(16)2/h3-5,10,14,16H,6-9,11-12H2,1-2H3/t16-/m0/s1
• InChIKey: PQTQRFPNGRTUIE-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4-(3-methylphenoxy)piperidine
• IUPAC传统名: 1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4-(3-methylphenoxy)piperidine
• 别名: 4-(3-methylphenoxy)-1-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.743024
• LogD (pH = 7.4): 1.948979
• Log P: 1.9523525
• 摩尔折射率: 90.7598 cm^3
• 极化性: 35.528652 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.82
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3