dimethyl({5-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]thiophen-3-yl}methyl)amine

• ChemBase编号: 754104
• 分子式: C14H22N2S
• 平均质量: 250.40288
• 单一同位素质量: 250.15036971
• SMILES: c1(cc(sc1)CN1CC=C(CC1)C)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCC(=CC1)C)C
• InChI: InChI=1S/C14H22N2S/c1-12-4-6-16(7-5-12)10-14-8-13(11-17-14)9-15(2)3/h4,8,11H,5-7,9-10H2,1-3H3
• InChIKey: XQIQQHGVWQIMFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({5-[(4-methyl-1,2,3,6-tetrahydropyridin-1-yl)methyl]thiophen-3-yl}methyl)amine
• IUPAC传统名: dimethyl({5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]thiophen-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-{5-[(4-methyl-3,6-dihydropyridin-1(2H)-yl)methyl]-3-thienyl}methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.8028119
• LogD (pH = 7.4): 0.6804633
• Log P: 2.6566339
• 摩尔折射率: 77.4199 cm^3
• 极化性: 29.486332 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: 2.59
• LOG S: -2.23
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4