3-({[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]amino}methyl)-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 818931
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: n1c(c2c(n1C)cccc2Cl)CNCC1(C(=O)N(CC2CC2)CCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNCc1nn(c2c1c(Cl)ccc2)C)CC1CC1
• InChI: InChI=1S/C19H25ClN4O2/c1-23-16-5-2-4-14(20)17(16)15(22-23)10-21-12-19(26)8-3-9-24(18(19)25)11-13-6-7-13/h2,4-5,13,21,26H,3,6-12H2,1H3
• InChIKey: BGAARUOODWKBHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]amino}methyl)-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-({[(4-chloro-1-methylindazol-3-yl)methyl]amino}methyl)-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one
• 别名: 3-({[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]amino}methyl)-1-(cyclopropylmethyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451021
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.58716387
• LogD (pH = 7.4): 1.0987238
• Log P: 1.5664289
• 摩尔折射率: 112.0052 cm^3
• 极化性: 40.433697 Å^3
• 极化表面积: 70.39 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: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.51
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6