3-[(3R,4S)-1-(6-aminopyridine-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 595440
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1(C(=O)c2cnc(cc2)N)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccc(nc1)N
• InChI: InChI=1S/C19H31N5O2/c1-22-8-10-23(11-9-22)17-6-7-24(14-16(17)3-2-12-25)19(26)15-4-5-18(20)21-13-15/h4-5,13,16-17,25H,2-3,6-12,14H2,1H3,(H2,20,21)/t16-,17+/m1/s1
• InChIKey: IASIFLCCRTUVSZ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(6-aminopyridine-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(6-aminopyridine-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(6-aminopyridin-3-yl)carbonyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6886215
• LogD (pH = 7.4): -1.8787675
• Log P: -0.37519464
• 摩尔折射率: 104.8351 cm^3
• 极化性: 39.56336 Å^3
• 极化表面积: 85.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.1
• LOG S: -2.21
• 极化表面积: 85.93 Å^2
• 可自由旋转的化学键: 5