N-cyclopropyl-4-[1-(2,3-dimethylphenyl)piperidin-4-yl]piperazine-2-carboxamide

• ChemBase编号: 704671
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C1(C(=O)NC2CC2)CN(C2CCN(c3c(c(ccc3)C)C)CC2)CCN1
• Canonical SMILES: O=C(C1NCCN(C1)C1CCN(CC1)c1cccc(c1C)C)NC1CC1
• InChI: InChI=1S/C21H32N4O/c1-15-4-3-5-20(16(15)2)24-11-8-18(9-12-24)25-13-10-22-19(14-25)21(26)23-17-6-7-17/h3-5,17-19,22H,6-14H2,1-2H3,(H,23,26)
• InChIKey: XBCSSCXZFWFNLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-[1-(2,3-dimethylphenyl)piperidin-4-yl]piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-[1-(2,3-dimethylphenyl)piperidin-4-yl]piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-[1-(2,3-dimethylphenyl)-4-piperidinyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.503764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0838158
• LogD (pH = 7.4): 0.49124593
• Log P: 2.1712477
• 摩尔折射率: 106.5355 cm^3
• 极化性: 41.01789 Å^3
• 极化表面积: 47.61 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: 2
• Log P: 2.08
• LOG S: -3.58
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4