1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-4-amine

• ChemBase编号: 499164
• 分子式: C18H25N3S
• 平均质量: 315.4762
• 单一同位素质量: 315.17691882
• SMILES: s1c(ccc1C)CN(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1ccc(s1)C)Cc1ccncc1
• InChI: InChI=1S/C18H25N3S/c1-15-3-4-18(22-15)14-21(13-16-5-9-19-10-6-16)17-7-11-20(2)12-8-17/h3-6,9-10,17H,7-8,11-14H2,1-2H3
• InChIKey: GIBFODZBHKFBGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-methyl-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-4-ylmethyl)piperidin-4-amine
• 别名: 1-methyl-N-[(5-methyl-2-thienyl)methyl]-N-(4-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7840995
• LogD (pH = 7.4): 0.81284314
• Log P: 3.0069916
• 摩尔折射率: 94.4537 cm^3
• 极化性: 36.498405 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: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -1.83
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5