N,N-dimethyl-3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propanamide

• ChemBase编号: 456885
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: N1(c2c(C)cccc2)CCN(C2CN(CCC(=O)N(C)C)CCC2)CC1
• Canonical SMILES: O=C(N(C)C)CCN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C21H34N4O/c1-18-7-4-5-9-20(18)25-15-13-24(14-16-25)19-8-6-11-23(17-19)12-10-21(26)22(2)3/h4-5,7,9,19H,6,8,10-17H2,1-3H3
• InChIKey: NXESVHRKOZTYSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propanamide
• IUPAC传统名: N,N-dimethyl-3-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}propanamide
• 别名: N,N-dimethyl-3-{3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3163973
• LogD (pH = 7.4): 0.15708232
• Log P: 2.2814453
• 摩尔折射率: 109.2078 cm^3
• 极化性: 41.829247 Å^3
• 极化表面积: 30.03 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: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.24
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 5