[(5-chlorothiophen-2-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 817638
• 分子式: C18H25ClN2OS
• 平均质量: 352.9219
• 单一同位素质量: 352.13761211
• SMILES: s1c(ccc1CN(CC1CCN(Cc2oc(cc2)C)CC1)C)Cl
• Canonical SMILES: CN(Cc1ccc(s1)Cl)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C18H25ClN2OS/c1-14-3-4-16(22-14)12-21-9-7-15(8-10-21)11-20(2)13-17-5-6-18(19)23-17/h3-6,15H,7-13H2,1-2H3
• InChIKey: RCUAVRWAUSOUBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chlorothiophen-2-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: [(5-chlorothiophen-2-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: 1-(5-chloro-2-thienyl)-N-methyl-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.2178907
• LogD (pH = 7.4): 1.0008045
• Log P: 4.0692525
• 摩尔折射率: 97.8776 cm^3
• 极化性: 38.0198 Å^3
• 极化表面积: 19.62 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: 4.52
• LOG S: -3.37
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 6