methyl({[2-(pyrrolidin-1-ylmethyl)phenyl]methyl})(thiophen-3-ylmethyl)amine

• ChemBase编号: 405874
• 分子式: C18H24N2S
• 平均质量: 300.46156
• 单一同位素质量: 300.16601978
• SMILES: c1(cscc1)CN(Cc1c(CN2CCCC2)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1CN1CCCC1)Cc1cscc1
• InChI: InChI=1S/C18H24N2S/c1-19(12-16-8-11-21-15-16)13-17-6-2-3-7-18(17)14-20-9-4-5-10-20/h2-3,6-8,11,15H,4-5,9-10,12-14H2,1H3
• InChIKey: BCGPCYLAMKAWQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[2-(pyrrolidin-1-ylmethyl)phenyl]methyl})(thiophen-3-ylmethyl)amine
• IUPAC传统名: methyl({[2-(pyrrolidin-1-ylmethyl)phenyl]methyl})(thiophen-3-ylmethyl)amine
• 别名: N-methyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]-N-(3-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.8272907
• LogD (pH = 7.4): 1.3064623
• Log P: 3.766752
• 摩尔折射率: 92.4028 cm^3
• 极化性: 35.650406 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.52
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6