N-benzyl-1-(cyclopropylmethyl)-N-methylpiperidin-3-amine

• ChemBase编号: 579359
• 分子式: C17H26N2
• 平均质量: 258.40174
• 单一同位素质量: 258.20959884
• SMILES: N1(CC(N(Cc2ccccc2)C)CCC1)CC1CC1
• Canonical SMILES: CN(C1CCCN(C1)CC1CC1)Cc1ccccc1
• InChI: InChI=1S/C17H26N2/c1-18(12-15-6-3-2-4-7-15)17-8-5-11-19(14-17)13-16-9-10-16/h2-4,6-7,16-17H,5,8-14H2,1H3
• InChIKey: CEUHWYAQJMJVOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(cyclopropylmethyl)-N-methylpiperidin-3-amine
• IUPAC传统名: N-benzyl-1-(cyclopropylmethyl)-N-methylpiperidin-3-amine
• 别名: N-benzyl-1-(cyclopropylmethyl)-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.8238031
• LogD (pH = 7.4): 0.6150749
• Log P: 3.1794288
• 摩尔折射率: 81.773 cm^3
• 极化性: 32.24483 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.84
• LOG S: -1.3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5