1-(2-methoxypyridine-4-carbonyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 651670
• 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)CC(C(CC1)(CN1CCOCC1)O)(C)C
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C19H29N3O4/c1-18(2)13-22(17(23)15-4-6-20-16(12-15)25-3)7-5-19(18,24)14-21-8-10-26-11-9-21/h4,6,12,24H,5,7-11,13-14H2,1-3H3
• InChIKey: UVPHMILQBLKOJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxypyridine-4-carbonyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-(2-methoxypyridine-4-carbonyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 1-(2-methoxyisonicotinoyl)-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.928127
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7430781
• LogD (pH = 7.4): -0.0196028
• Log P: 0.5039996
• 摩尔折射率: 99.0164 cm^3
• 极化性: 38.294346 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.74
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 4