1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 425128
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C19H32N4O2/c1-21(2)18-8-11-23(14-17(18)5-4-12-24)19(25)15-22(3)13-16-6-9-20-10-7-16/h6-7,9-10,17-18,24H,4-5,8,11-15H2,1-3H3/t17-,18+/m1/s1
• InChIKey: BEGOLUACYMSXLD-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: 3-{(3R*,4S*)-4-(dimethylamino)-1-[N-methyl-N-(pyridin-4-ylmethyl)glycyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0510545
• LogD (pH = 7.4): -2.8263874
• Log P: -0.22604862
• 摩尔折射率: 101.1422 cm^3
• 极化性: 39.359325 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -1.91
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 8