1-[(1-{6-[(oxolan-2-ylmethyl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one

• ChemBase编号: 786498
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)c1cnc(NCC2OCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1CCCO1)N1CCC(CC1)CN1CCCC1=O
• InChI: InChI=1S/C21H30N4O3/c26-20-4-1-9-25(20)15-16-7-10-24(11-8-16)21(27)17-5-6-19(22-13-17)23-14-18-3-2-12-28-18/h5-6,13,16,18H,1-4,7-12,14-15H2,(H,22,23)
• InChIKey: RMNDAWHCGUYOED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{6-[(oxolan-2-ylmethyl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• IUPAC传统名: 1-[(1-{6-[(oxolan-2-ylmethyl)amino]pyridine-3-carbonyl}piperidin-4-yl)methyl]pyrrolidin-2-one
• 别名: 1-{[1-({6-[(tetrahydrofuran-2-ylmethyl)amino]pyridin-3-yl}carbonyl)piperidin-4-yl]methyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.087929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35841748
• LogD (pH = 7.4): 0.47890118
• Log P: 0.48069468
• 摩尔折射率: 108.9705 cm^3
• 极化性: 40.76875 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 0.03
• LOG S: -3.35
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6