1-methyl-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 315514
• 分子式: C17H23N3S
• 平均质量: 301.44962
• 单一同位素质量: 301.16126875
• SMILES: N(Cc1cscc1)(C1CCN(CC1)C)Cc1cnccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C17H23N3S/c1-19-8-4-17(5-9-19)20(13-16-6-10-21-14-16)12-15-3-2-7-18-11-15/h2-3,6-7,10-11,14,17H,4-5,8-9,12-13H2,1H3
• InChIKey: UDESPCNXUZESIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-methyl-N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)piperidin-4-amine
• 别名: 1-methyl-N-(3-pyridinylmethyl)-N-(3-thienylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2537947
• LogD (pH = 7.4): 0.32231918
• Log P: 2.2286913
• 摩尔折射率: 89.6133 cm^3
• 极化性: 34.73329 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: 2.63
• LOG S: -1.34
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5