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

• ChemBase编号: 767461
• 分子式: C24H38N4O3
• 平均质量: 430.58352
• 单一同位素质量: 430.2943911
• SMILES: [C@H]1(C(=O)NCC2OCCC2)CN(C[C@H](C1)CN1CCN(CC1)C)Cc1ccc(cc1)O
• Canonical SMILES: CN1CCN(CC1)C[C@@H]1CN(Cc2ccc(cc2)O)C[C@@H](C1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C24H38N4O3/c1-26-8-10-27(11-9-26)16-20-13-21(24(30)25-14-23-3-2-12-31-23)18-28(17-20)15-19-4-6-22(29)7-5-19/h4-7,20-21,23,29H,2-3,8-18H2,1H3,(H,25,30)/t20-,21-,23?/m1/s1
• InChIKey: KECPOMPSMQYHJA-OJOWTSHBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.731508
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.6111693
• LogD (pH = 7.4): -1.4050491
• Log P: 0.56781363
• 摩尔折射率: 123.8615 cm^3
• 极化性: 48.371807 Å^3
• 极化表面积: 68.28 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: 6
• 质子供体: 2
• Log P: 0.56
• LOG S: -0.84
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 7