3-[(3R,4S)-1-(2-methoxypyridine-4-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 637055
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(C(=O)c2cc(ncc2)OC)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C19H29N3O4/c1-25-18-13-15(4-6-20-18)19(24)22-7-5-17(16(14-22)3-2-10-23)21-8-11-26-12-9-21/h4,6,13,16-17,23H,2-3,5,7-12,14H2,1H3/t16-,17+/m1/s1
• InChIKey: RVBDDJIFJDTDQV-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2-methoxypyridine-4-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(2-methoxypyridine-4-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(2-methoxyisonicotinoyl)-4-morpholin-4-ylpiperidin-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: 1
• LogD (pH = 5.5): -1.8910104
• LogD (pH = 7.4): -0.20458668
• Log P: 0.23044002
• 摩尔折射率: 99.6223 cm^3
• 极化性: 38.29435 Å^3
• 极化表面积: 75.13 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: 6
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.08
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6