({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 595441
• 分子式: C20H27ClN2S
• 平均质量: 362.95978
• 单一同位素质量: 362.15834755
• SMILES: N1(CC(CN(Cc2sccc2)C)CCC1)CCc1ccc(Cl)cc1
• Canonical SMILES: CN(Cc1cccs1)CC1CCCN(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H27ClN2S/c1-22(16-20-5-3-13-24-20)14-18-4-2-11-23(15-18)12-10-17-6-8-19(21)9-7-17/h3,5-9,13,18H,2,4,10-12,14-16H2,1H3
• InChIKey: SEZJURVFYAGFPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)(thiophen-2-ylmethyl)amine
• 别名: ({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)methyl(2-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.59169644
• LogD (pH = 7.4): 2.0772727
• Log P: 4.9736667
• 摩尔折射率: 105.8333 cm^3
• 极化性: 41.097145 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.94
• LOG S: -3.81
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 7