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

• ChemBase编号: 770617
• 分子式: C25H40N4O2
• 平均质量: 428.6107
• 单一同位素质量: 428.31512654
• SMILES: [C@H]1(C(=O)NCC2OCCC2)CN(C[C@H](C1)CN1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCN(CC1)C[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C25H40N4O2/c1-27-11-13-28(14-12-27)18-22-16-23(25(30)26-17-24-8-5-15-31-24)20-29(19-22)10-9-21-6-3-2-4-7-21/h2-4,6-7,22-24H,5,8-20H2,1H3,(H,26,30)/t22-,23-,24?/m1/s1
• InChIKey: ZCHCRFJZGPKYRM-YOQGVNIDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.832978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.181658
• LogD (pH = 7.4): -1.4207591
• Log P: 1.7933614
• 摩尔折射率: 126.6356 cm^3
• 极化性: 49.542736 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -1.67
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 8