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

• ChemBase编号: 641824
• 分子式: C21H40N4O2
• 平均质量: 380.5679
• 单一同位素质量: 380.31512654
• SMILES: [C@H]1(C(=O)NCC2OCCC2)CN(C[C@H](C1)CN1CCN(CC1)C)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](CN2CCN(CC2)C)C[C@H](C1)C(=O)NCC1CCCO1)C
• InChI: InChI=1S/C21H40N4O2/c1-17(2)13-25-15-18(14-24-8-6-23(3)7-9-24)11-19(16-25)21(26)22-12-20-5-4-10-27-20/h17-20H,4-16H2,1-3H3,(H,22,26)/t18-,19-,20?/m1/s1
• InChIKey: YSVJCSFRFXGPFP-LEAGNCFPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.918149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.9858203
• LogD (pH = 7.4): -2.5456061
• Log P: 1.0245303
• 摩尔折射率: 111.0122 cm^3
• 极化性: 43.70122 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: 0.95
• LOG S: -0.61
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6