[1-({1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase编号: 747057
• 分子式: C18H22ClN5S
• 平均质量: 375.91878
• 单一同位素质量: 375.12844441
• SMILES: c1(c(c2c(s1)cccc2)Cl)CN1CCC(Cn2nnc(c2)CN)CC1
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)Cc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C18H22ClN5S/c19-18-15-3-1-2-4-16(15)25-17(18)12-23-7-5-13(6-8-23)10-24-11-14(9-20)21-22-24/h1-4,11,13H,5-10,12,20H2
• InChIKey: MXHOXYHHEVMSGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-({1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC传统名: [1-({1-[(3-chloro-1-benzothiophen-2-yl)methyl]piperidin-4-yl}methyl)-1,2,3-triazol-4-yl]methanamine
• 别名: 1-[1-({1-[(3-chloro-1-benzothien-2-yl)methyl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3747773
• LogD (pH = 7.4): 1.0444043
• Log P: 3.0518591
• 摩尔折射率: 114.0803 cm^3
• 极化性: 40.87928 Å^3
• 极化表面积: 59.97 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: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.21
• 极化表面积: 59.97 Å^2
• 可自由旋转的化学键: 5