1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one

• ChemBase编号: 661741
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C(=O)CN(Cc2cnccc2)C)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: CN(CC(=O)N1CCCC(C1)(O)CN1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C19H30N4O2/c1-21(13-17-6-4-8-20-12-17)14-18(24)23-11-5-7-19(25,16-23)15-22-9-2-3-10-22/h4,6,8,12,25H,2-3,5,7,9-11,13-16H2,1H3
• InChIKey: CTLAVMGGMWTUMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
• 别名: 1-[N-methyl-N-(pyridin-3-ylmethyl)glycyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.022151
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.6529865
• LogD (pH = 7.4): -2.0701852
• Log P: -0.06096379
• 摩尔折射率: 99.0972 cm^3
• 极化性: 38.631207 Å^3
• 极化表面积: 59.91 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: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.13
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 6