[(1,4-dimethylpiperidin-4-yl)methyl][(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine

• ChemBase编号: 767990
• 分子式: C20H29N3S
• 平均质量: 343.52936
• 单一同位素质量: 343.20821894
• SMILES: c1(c(ccs1)C)CN(CC1(CCN(CC1)C)C)Cc1ncccc1
• Canonical SMILES: CN1CCC(CC1)(C)CN(Cc1sccc1C)Cc1ccccn1
• InChI: InChI=1S/C20H29N3S/c1-17-7-13-24-19(17)15-23(14-18-6-4-5-10-21-18)16-20(2)8-11-22(3)12-9-20/h4-7,10,13H,8-9,11-12,14-16H2,1-3H3
• InChIKey: XNSHTPZUZDJSDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,4-dimethylpiperidin-4-yl)methyl][(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine
• IUPAC传统名: [(1,4-dimethylpiperidin-4-yl)methyl][(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine
• 别名: 1-(1,4-dimethylpiperidin-4-yl)-N-[(3-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8836474
• LogD (pH = 7.4): 1.2368199
• Log P: 3.7946258
• 摩尔折射率: 103.1325 cm^3
• 极化性: 40.185696 Å^3
• 极化表面积: 19.37 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: 3.54
• LOG S: -2.42
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 6