1-[(5-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}thiophen-2-yl)methyl]piperidine

• ChemBase编号: 728960
• 分子式: C21H28N2OS
• 平均质量: 356.52482
• 单一同位素质量: 356.19223453
• SMILES: N1(C(CC1)c1cc(OC)ccc1)Cc1sc(cc1)CN1CCCCC1
• Canonical SMILES: COc1cccc(c1)C1CCN1Cc1ccc(s1)CN1CCCCC1
• InChI: InChI=1S/C21H28N2OS/c1-24-18-7-5-6-17(14-18)21-10-13-23(21)16-20-9-8-19(25-20)15-22-11-3-2-4-12-22/h5-9,14,21H,2-4,10-13,15-16H2,1H3
• InChIKey: LJUWHYAGVORMDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}thiophen-2-yl)methyl]piperidine
• IUPAC传统名: 1-[(5-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}thiophen-2-yl)methyl]piperidine
• 别名: 1-[(5-{[2-(3-methoxyphenyl)azetidin-1-yl]methyl}-2-thienyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6997822
• LogD (pH = 7.4): 2.4720469
• Log P: 4.26673
• 摩尔折射率: 105.6018 cm^3
• 极化性: 41.106934 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.4
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6