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

• ChemBase编号: 335156
• 分子式: C28H40N4O2
• 平均质量: 464.6428
• 单一同位素质量: 464.31512654
• SMILES: [C@H]1(C(=O)NCC2OCCC2)CN(C[C@H](C1)CN1CCN(CC1)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CN1CCN(CC1)C[C@@H]1CN(Cc2ccc3c(c2)cccc3)C[C@@H](C1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C28H40N4O2/c1-30-10-12-31(13-11-30)19-23-16-26(28(33)29-17-27-7-4-14-34-27)21-32(20-23)18-22-8-9-24-5-2-3-6-25(24)15-22/h2-3,5-6,8-9,15,23,26-27H,4,7,10-14,16-21H2,1H3,(H,29,33)/t23-,26-,27?/m1/s1
• InChIKey: FUHGNFJKHXHDCP-UTZIHYNGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.788877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4593968
• LogD (pH = 7.4): -0.588448
• Log P: 2.4941769
• 摩尔折射率: 138.3308 cm^3
• 极化性: 55.31554 Å^3
• 极化表面积: 48.05 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: 5
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.11
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7