N-[1-(2-methylphenyl)cyclopropyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 570921
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: C1(NC(=O)CCC2N(C)CCCC2)(CC1)c1c(C)cccc1
• Canonical SMILES: O=C(NC1(CC1)c1ccccc1C)CCC1CCCCN1C
• InChI: InChI=1S/C19H28N2O/c1-15-7-3-4-9-17(15)19(12-13-19)20-18(22)11-10-16-8-5-6-14-21(16)2/h3-4,7,9,16H,5-6,8,10-14H2,1-2H3,(H,20,22)
• InChIKey: CMTFTLXZMWQLPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-methylphenyl)cyclopropyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[1-(2-methylphenyl)cyclopropyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[1-(2-methylphenyl)cyclopropyl]-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.477546
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.23978087
• LogD (pH = 7.4): 1.0373807
• Log P: 3.147921
• 摩尔折射率: 90.8128 cm^3
• 极化性: 35.481983 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 3.58
• LOG S: -4.45
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5