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

• ChemBase编号: 618807
• 分子式: C26H42N4O4
• 平均质量: 474.63608
• 单一同位素质量: 474.32060584
• SMILES: [C@H]1(C(=O)NCC2OCCC2)CN(C[C@H](C1)CN1CCN(CC1)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@@H](CN2CCN(CC2)C)C[C@H](C1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C26H42N4O4/c1-28-8-10-29(11-9-28)17-21-13-22(26(31)27-15-23-5-4-12-34-23)19-30(18-21)16-20-6-7-24(32-2)25(14-20)33-3/h6-7,14,21-23H,4-5,8-13,15-19H2,1-3H3,(H,27,31)/t21-,22-,23?/m1/s1
• InChIKey: JCPPOKNKOYEQGD-WELAQSEPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.346302
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.4874377
• LogD (pH = 7.4): -1.1507947
• Log P: 1.1893576
• 摩尔折射率: 134.807 cm^3
• 极化性: 52.80564 Å^3
• 极化表面积: 66.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.3
• LOG S: -0.61
• 极化表面积: 66.51 Å^2
• 可自由旋转的化学键: 7