N-methyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 855705
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: c1(n(ccn1)C)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1nccn1C)CCc1ccccc1
• InChI: InChI=1S/C19H28N4/c1-21(13-10-17-7-4-3-5-8-17)18-9-6-12-23(15-18)16-19-20-11-14-22(19)2/h3-5,7-8,11,14,18H,6,9-10,12-13,15-16H2,1-2H3
• InChIKey: YCFGJUWCHRSHJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: N-methyl-1-[(1-methylimidazol-2-yl)methyl]-N-(2-phenylethyl)piperidin-3-amine
• 别名: N-methyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3767041
• LogD (pH = 7.4): 0.3576383
• Log P: 2.5903585
• 摩尔折射率: 96.3771 cm^3
• 极化性: 37.34992 Å^3
• 极化表面积: 24.3 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: 4
• 质子供体: 0
• Log P: 2.81
• LOG S: -1.96
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6