methyl[(1-phenylpyrrolidin-3-yl)methyl](1,3-thiazol-4-ylmethyl)amine

• ChemBase编号: 621435
• 分子式: C16H21N3S
• 平均质量: 287.42304
• 单一同位素质量: 287.14561869
• SMILES: N1(CC(CN(Cc2ncsc2)C)CC1)c1ccccc1
• Canonical SMILES: CN(Cc1cscn1)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C16H21N3S/c1-18(11-15-12-20-13-17-15)9-14-7-8-19(10-14)16-5-3-2-4-6-16/h2-6,12-14H,7-11H2,1H3
• InChIKey: NLAWQJHYWYRTEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-phenylpyrrolidin-3-yl)methyl](1,3-thiazol-4-ylmethyl)amine
• IUPAC传统名: methyl[(1-phenylpyrrolidin-3-yl)methyl](1,3-thiazol-4-ylmethyl)amine
• 别名: N-methyl-1-(1-phenylpyrrolidin-3-yl)-N-(1,3-thiazol-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.68687755
• LogD (pH = 7.4): 2.3091598
• Log P: 2.6304224
• 摩尔折射率: 85.3547 cm^3
• 极化性: 32.524784 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.0
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5