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

• ChemBase编号: 456665
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: N1(c2c(C)cccc2)CCN(C2CN(CC(=O)N(C)C)CCC2)CC1
• Canonical SMILES: O=C(N(C)C)CN1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H32N4O/c1-17-7-4-5-9-19(17)24-13-11-23(12-14-24)18-8-6-10-22(15-18)16-20(25)21(2)3/h4-5,7,9,18H,6,8,10-16H2,1-3H3
• InChIKey: KSRXFSWNODPPSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7260335
• LogD (pH = 7.4): 1.0846901
• Log P: 2.0444326
• 摩尔折射率: 104.5084 cm^3
• 极化性: 39.98507 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4
• 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: -3.14
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4