(3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(2-methylpropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 688550
• 分子式: C27H40N4O
• 平均质量: 436.6327
• 单一同位素质量: 436.32021192
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)CN1CCN(CC1)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CC(CNC(=O)[C@H]1CN(C[C@H](C1)CN1CCN(CC1)C)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C27H40N4O/c1-21(2)16-28-27(32)26-15-23(18-30-12-10-29(3)11-13-30)19-31(20-26)17-22-8-9-24-6-4-5-7-25(24)14-22/h4-9,14,21,23,26H,10-13,15-20H2,1-3H3,(H,28,32)/t23-,26-/m1/s1
• InChIKey: YESMBSLPNHDLSP-ZEQKJWHPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(2-methylpropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-[(4-methylpiperazin-1-yl)methyl]-N-(2-methylpropyl)-1-(naphthalen-2-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-isobutyl-5-[(4-methyl-1-piperazinyl)methyl]-1-(2-naphthylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.017437
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.633683
• LogD (pH = 7.4): 0.23726572
• Log P: 3.3198912
• 摩尔折射率: 133.8203 cm^3
• 极化性: 53.55419 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -2.37
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6