(cyclopentylmethyl)({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine

• ChemBase编号: 670828
• 分子式: C22H36N2O
• 平均质量: 344.53404
• 单一同位素质量: 344.28276378
• SMILES: N1(CC(CN(CC2CCCC2)C)CCC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(CC1CCCC1)C
• InChI: InChI=1S/C22H36N2O/c1-23(16-20-6-3-4-7-20)17-21-8-5-14-24(18-21)15-13-19-9-11-22(25-2)12-10-19/h9-12,20-21H,3-8,13-18H2,1-2H3
• InChIKey: AKADMUNWSXYXGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (cyclopentylmethyl)({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• IUPAC传统名: (cyclopentylmethyl)({1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl}methyl)methylamine
• 别名: (cyclopentylmethyl)({1-[2-(4-methoxyphenyl)ethyl]-3-piperidinyl}methyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6192118
• LogD (pH = 7.4): 0.46263966
• Log P: 4.244311
• 摩尔折射率: 107.1332 cm^3
• 极化性: 42.032707 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.8
• LOG S: -2.9
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7