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

• ChemBase编号: 735556
• 分子式: C19H24N2S
• 平均质量: 312.47226
• 单一同位素质量: 312.16601978
• SMILES: N1(CC(N2CCCCC2)C1)Cc1sc(cc1)c1ccccc1
• Canonical SMILES: C1CCN(CC1)C1CN(C1)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C19H24N2S/c1-3-7-16(8-4-1)19-10-9-18(22-19)15-20-13-17(14-20)21-11-5-2-6-12-21/h1,3-4,7-10,17H,2,5-6,11-15H2
• InChIKey: HHKXYCBQQOCDJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4663593
• LogD (pH = 7.4): 3.2353806
• Log P: 4.2287083
• 摩尔折射率: 94.2732 cm^3
• 极化性: 38.177715 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.41
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4