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

• ChemBase编号: 672552
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1(c2cc(C(=O)N)ccn2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C19H31N5O2/c1-22-8-10-23(11-9-22)17-5-7-24(14-16(17)3-2-12-25)18-13-15(19(20)26)4-6-21-18/h4,6,13,16-17,25H,2-3,5,7-12,14H2,1H3,(H2,20,26)/t16-,17+/m1/s1
• InChIKey: HIZIOBFBCOJMQE-SJORKVTESA-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]pyridine-4-carboxamide
• IUPAC传统名: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyridine-4-carboxamide
• 别名: 2-[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.855432
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.081063
• LogD (pH = 7.4): -1.4036044
• Log P: 0.11442305
• 摩尔折射率: 104.7699 cm^3
• 极化性: 39.562744 Å^3
• 极化表面积: 85.93 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: -0.85
• LOG S: -2.42
• 极化表面积: 85.93 Å^2
• 可自由旋转的化学键: 6