4-(4-methylphenoxy)-1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidine

• ChemBase编号: 614558
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N1CCC(CC1)Oc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C21H26N2O2S/c1-15-4-6-16(7-5-15)25-17-10-13-23(14-11-17)21(24)20-9-8-19(26-20)18-3-2-12-22-18/h4-9,17-18,22H,2-3,10-14H2,1H3
• InChIKey: VBOYSWIXGSVNHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenoxy)-1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidine
• IUPAC传统名: 4-(4-methylphenoxy)-1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidine
• 别名: 4-(4-methylphenoxy)-1-{[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3427355
• LogD (pH = 7.4): 1.4850014
• Log P: 3.506105
• 摩尔折射率: 105.0884 cm^3
• 极化性: 40.504974 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.44
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4