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

• ChemBase编号: 546027
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: N1(CCc2ccc(cc2)OC)CCC(CN(C2CCC2)C)CC1
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(C1CCC1)C
• InChI: InChI=1S/C20H32N2O/c1-21(19-4-3-5-19)16-18-11-14-22(15-12-18)13-10-17-6-8-20(23-2)9-7-17/h6-9,18-19H,3-5,10-16H2,1-2H3
• InChIKey: JZZVLIKLLMNTQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3760133
• LogD (pH = 7.4): -1.4215138
• Log P: 3.4431727
• 摩尔折射率: 97.9002 cm^3
• 极化性: 38.340427 Å^3
• 极化表面积: 15.71 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: 3.62
• LOG S: -2.2
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6