1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-[methyl(1-methylpyrrolidin-3-yl)amino]propan-1-one

• ChemBase编号: 507990
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(C(=O)CCN(C2CN(CC2)C)C)CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: CN1CCC(C1)N(CCC(=O)N1CCC(CC1)(O)c1ccc(cn1)C)C
• InChI: InChI=1S/C20H32N4O2/c1-16-4-5-18(21-14-16)20(26)8-12-24(13-9-20)19(25)7-11-23(3)17-6-10-22(2)15-17/h4-5,14,17,26H,6-13,15H2,1-3H3
• InChIKey: KWRKDTHOAMOGBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-[methyl(1-methylpyrrolidin-3-yl)amino]propan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-3-[methyl(1-methylpyrrolidin-3-yl)amino]propan-1-one
• 别名: 1-[N-methyl-N-(1-methylpyrrolidin-3-yl)-beta-alanyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6791267
• LogD (pH = 7.4): -2.1123884
• Log P: 0.16032213
• 摩尔折射率: 103.7122 cm^3
• 极化性: 40.394592 Å^3
• 极化表面积: 59.91 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: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.16
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 5