1-(cyclobutylmethyl)-3-hydroxy-3-({methyl[(3-methyl-1H-indol-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 361641
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1([nH]c2c(c1C)cccc2)CN(CC1(C(=O)N(CC2CCC2)CCC1)O)C
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC1CCC1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C22H31N3O2/c1-16-18-9-3-4-10-19(18)23-20(16)14-24(2)15-22(27)11-6-12-25(21(22)26)13-17-7-5-8-17/h3-4,9-10,17,23,27H,5-8,11-15H2,1-2H3
• InChIKey: UKVGRRPDHYJOAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-hydroxy-3-({methyl[(3-methyl-1H-indol-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-hydroxy-3-({methyl[(3-methyl-1H-indol-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-hydroxy-3-({methyl[(3-methyl-1H-indol-2-yl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.443734
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.20989497
• LogD (pH = 7.4): 1.5040381
• Log P: 2.7939756
• 摩尔折射率: 108.3924 cm^3
• 极化性: 43.145382 Å^3
• 极化表面积: 59.57 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: 3
• 质子供体: 2
• Log P: 3.84
• LOG S: -3.36
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 6