5-methyl-1-[4-(4-{[(2R)-oxolan-2-ylmethyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one

• ChemBase编号: 702350
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCC1C)c1ccc(N2CCC(NC[C@@H]3OCCC3)CC2)cc1
• Canonical SMILES: CC1CCC(=O)N1c1ccc(cc1)N1CCC(CC1)NC[C@H]1CCCO1
• InChI: InChI=1S/C21H31N3O2/c1-16-4-9-21(25)24(16)19-7-5-18(6-8-19)23-12-10-17(11-13-23)22-15-20-3-2-14-26-20/h5-8,16-17,20,22H,2-4,9-15H2,1H3/t16?,20-/m1/s1
• InChIKey: WOEOWTNESLYUGG-OTOKDRCRSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[4-(4-{[(2R)-oxolan-2-ylmethyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• IUPAC传统名: 5-methyl-1-[4-(4-{[(2R)-oxolan-2-ylmethyl]amino}piperidin-1-yl)phenyl]pyrrolidin-2-one
• 别名: 5-methyl-1-[4-(4-{[(2R)-tetrahydro-2-furanylmethyl]amino}-1-piperidinyl)phenyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.329863
• LogD (pH = 7.4): -0.5549918
• Log P: 1.8889914
• 摩尔折射率: 104.1907 cm^3
• 极化性: 40.317364 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.25
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5