[(5-methylthiophen-2-yl)methyl](piperidin-3-ylmethyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 730254
• 分子式: C18H25N3S
• 平均质量: 315.4762
• 单一同位素质量: 315.17691882
• SMILES: s1c(ccc1C)CN(CC1CNCCC1)Cc1ncccc1
• Canonical SMILES: Cc1ccc(s1)CN(Cc1ccccn1)CC1CCCNC1
• InChI: InChI=1S/C18H25N3S/c1-15-7-8-18(22-15)14-21(12-16-5-4-9-19-11-16)13-17-6-2-3-10-20-17/h2-3,6-8,10,16,19H,4-5,9,11-14H2,1H3
• InChIKey: IHDGULBJHROZGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methylthiophen-2-yl)methyl](piperidin-3-ylmethyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [(5-methylthiophen-2-yl)methyl](piperidin-3-ylmethyl)(pyridin-2-ylmethyl)amine
• 别名: 1-(5-methyl-2-thienyl)-N-(piperidin-3-ylmethyl)-N-(pyridin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2132354
• LogD (pH = 7.4): 0.31437537
• Log P: 3.207573
• 摩尔折射率: 93.356 cm^3
• 极化性: 36.499523 Å^3
• 极化表面积: 28.16 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: 1
• Log P: 2.93
• LOG S: -1.7
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 6