[(5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine

• ChemBase编号: 482179
• 分子式: C19H26N2OS
• 平均质量: 330.48754
• 单一同位素质量: 330.17658446
• SMILES: N1(C(c2cc(OC)ccc2)CCC1)Cc1scc(c1)CN(C)C
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C19H26N2OS/c1-20(2)12-15-10-18(23-14-15)13-21-9-5-8-19(21)16-6-4-7-17(11-16)22-3/h4,6-7,10-11,14,19H,5,8-9,12-13H2,1-3H3
• InChIKey: WGYRJHAHDNXZBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• 别名: 1-(5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-3-thienyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8011708
• LogD (pH = 7.4): 1.6389824
• Log P: 3.8012872
• 摩尔折射率: 98.3203 cm^3
• 极化性: 38.14937 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: 2.98
• LOG S: -3.15
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6