1-[(3-methylphenyl)methyl]-4-[1-(1-methylpiperidin-4-yl)pyrrolidine-2-carbonyl]piperazine

• ChemBase编号: 636239
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: C(=O)(C1N(C2CCN(CC2)C)CCC1)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC1C(=O)N1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C23H36N4O/c1-19-5-3-6-20(17-19)18-25-13-15-26(16-14-25)23(28)22-7-4-10-27(22)21-8-11-24(2)12-9-21/h3,5-6,17,21-22H,4,7-16,18H2,1-2H3
• InChIKey: VOVAXZJHGPIGSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylphenyl)methyl]-4-[1-(1-methylpiperidin-4-yl)pyrrolidine-2-carbonyl]piperazine
• IUPAC传统名: 1-[(3-methylphenyl)methyl]-4-[1-(1-methylpiperidin-4-yl)pyrrolidine-2-carbonyl]piperazine
• 别名: 1-(3-methylbenzyl)-4-[1-(1-methyl-4-piperidinyl)prolyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.9892094
• LogD (pH = 7.4): -0.15500653
• Log P: 2.0381362
• 摩尔折射率: 116.1296 cm^3
• 极化性: 45.17454 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: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.98
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4