2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 460572
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)c(C(=O)NC)cccn1
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1ncccc1C(=O)NC
• InChI: InChI=1S/C20H33N5O2/c1-21-20(27)17-6-3-8-22-19(17)25-9-7-18(16(15-25)5-4-14-26)24-12-10-23(2)11-13-24/h3,6,8,16,18,26H,4-5,7,9-15H2,1-2H3,(H,21,27)/t16-,18+/m1/s1
• InChIKey: SJLPKKVYJNSYEV-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-N-methylpyridine-3-carboxamide
• 别名: 2-[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.110131
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8953662
• LogD (pH = 7.4): -1.151841
• Log P: 0.33809912
• 摩尔折射率: 109.6666 cm^3
• 极化性: 41.403633 Å^3
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.86
• LOG S: -2.51
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 6