4-[1-(3-chloro-4-methylphenyl)piperidin-4-yl]-N-cyclopropylpiperazine-2-carboxamide

• ChemBase编号: 765546
• 分子式: C20H29ClN4O
• 平均质量: 376.92346
• 单一同位素质量: 376.20298925
• SMILES: C1(C(=O)NC2CC2)CN(C2CCN(c3cc(c(cc3)C)Cl)CC2)CCN1
• Canonical SMILES: O=C(C1NCCN(C1)C1CCN(CC1)c1ccc(c(c1)Cl)C)NC1CC1
• InChI: InChI=1S/C20H29ClN4O/c1-14-2-5-17(12-18(14)21)24-9-6-16(7-10-24)25-11-8-22-19(13-25)20(26)23-15-3-4-15/h2,5,12,15-16,19,22H,3-4,6-11,13H2,1H3,(H,23,26)
• InChIKey: DFBZPXWJZZYVGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.434404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9402454
• LogD (pH = 7.4): 0.6363508
• Log P: 2.261871
• 摩尔折射率: 106.2991 cm^3
• 极化性: 41.11171 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: 2.58
• LOG S: -4.15
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4