N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylcyclobutanamine

• ChemBase编号: 459128
• 分子式: C19H29ClN2
• 平均质量: 320.89996
• 单一同位素质量: 320.20192662
• SMILES: N1(CCc2ccc(Cl)cc2)CCC(CN(C2CCC2)C)CC1
• Canonical SMILES: CN(C1CCC1)CC1CCN(CC1)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H29ClN2/c1-21(19-3-2-4-19)15-17-10-13-22(14-11-17)12-9-16-5-7-18(20)8-6-16/h5-8,17,19H,2-4,9-15H2,1H3
• InChIKey: LFSGQDGRWYGFCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylcyclobutanamine
• IUPAC传统名: N-({1-[2-(4-chlorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylcyclobutanamine
• 别名: ({1-[2-(4-chlorophenyl)ethyl]-4-piperidinyl}methyl)cyclobutyl(methyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.6030352
• LogD (pH = 7.4): -0.6270801
• Log P: 4.2048883
• 摩尔折射率: 96.2418 cm^3
• 极化性: 37.663338 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 4.25
• LOG S: -3.28
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6