dimethyl[2-({[1-(propan-2-yl)piperidin-4-yl]methyl}(thiophen-3-ylmethyl)amino)ethyl]amine

• ChemBase编号: 588815
• 分子式: C18H33N3S
• 平均质量: 323.53972
• 单一同位素质量: 323.23951907
• SMILES: N1(CCC(CN(Cc2cscc2)CCN(C)C)CC1)C(C)C
• Canonical SMILES: CN(CCN(Cc1cscc1)CC1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C18H33N3S/c1-16(2)21-8-5-17(6-9-21)13-20(11-10-19(3)4)14-18-7-12-22-15-18/h7,12,15-17H,5-6,8-11,13-14H2,1-4H3
• InChIKey: BJMVXSQNAPEYJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-({[1-(propan-2-yl)piperidin-4-yl]methyl}(thiophen-3-ylmethyl)amino)ethyl]amine
• IUPAC传统名: (2-{[(1-isopropylpiperidin-4-yl)methyl](thiophen-3-ylmethyl)amino}ethyl)dimethylamine
• 别名: N-[(1-isopropylpiperidin-4-yl)methyl]-N',N'-dimethyl-N-(3-thienylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.068555
• LogD (pH = 7.4): -1.3457216
• Log P: 2.974519
• 摩尔折射率: 99.1621 cm^3
• 极化性: 38.628307 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.62
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 8