1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 774010
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: CN(CC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2)Cc1ccncc1
• InChI: InChI=1S/C21H25N3O4/c1-23(11-15-4-7-22-8-5-15)13-21(26)24-9-6-17(18(25)12-24)16-2-3-19-20(10-16)28-14-27-19/h2-5,7-8,10,17-18,25H,6,9,11-14H2,1H3/t17-,18+/m0/s1
• InChIKey: ZNARGXVRAINKKU-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-{[methyl(pyridin-4-ylmethyl)amino]acetyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.468282
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.65861094
• LogD (pH = 7.4): 0.60388535
• Log P: 0.7128358
• 摩尔折射率: 103.981 cm^3
• 极化性: 40.693314 Å^3
• 极化表面积: 75.13 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: 6
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.77
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 5