3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 855261
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCOCC2)CC1)c1cnc(cc1)C
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCN(CC1)C(=O)c1ccc(nc1)C
• InChI: InChI=1S/C19H27N3O3/c1-15-2-4-17(14-20-15)19(24)22-8-6-16(7-9-22)3-5-18(23)21-10-12-25-13-11-21/h2,4,14,16H,3,5-13H2,1H3
• InChIKey: MTBOPGFQQSQMBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(6-methyl-3-pyridinyl)carbonyl]-4-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.284412
• LogD (pH = 7.4): 0.31275138
• Log P: 0.31312585
• 摩尔折射率: 95.6125 cm^3
• 极化性: 36.59162 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 0.21
• LOG S: -2.3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4