({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(5-methylfuran-2-yl)methyl]amine

• ChemBase编号: 375648
• 分子式: C21H29ClN2O
• 平均质量: 360.92076
• 单一同位素质量: 360.19684124
• SMILES: c1(oc(cc1)C)CN(CC1CN(CCc2ccc(Cl)cc2)CCC1)C
• Canonical SMILES: CN(Cc1ccc(o1)C)CC1CCCN(C1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C21H29ClN2O/c1-17-5-10-21(25-17)16-23(2)14-19-4-3-12-24(15-19)13-11-18-6-8-20(22)9-7-18/h5-10,19H,3-4,11-16H2,1-2H3
• InChIKey: LVFYKQNKFKZZPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(5-methylfuran-2-yl)methyl]amine
• IUPAC传统名: ({1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl}methyl)(methyl)[(5-methylfuran-2-yl)methyl]amine
• 别名: ({1-[2-(4-chlorophenyl)ethyl]-3-piperidinyl}methyl)methyl[(5-methyl-2-furyl)methyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.94008183
• LogD (pH = 7.4): 1.7363104
• Log P: 4.3205934
• 摩尔折射率: 106.484 cm^3
• 极化性: 41.074955 Å^3
• 极化表面积: 19.62 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: 3
• 质子供体: 0
• Log P: 4.97
• LOG S: -3.75
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 7