1-({1-[3-amino-3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 726541
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C(=O)(N1CCC(CN2C(=O)CCC2)CC1)CC(c1cc(c(cc1)OC)OC)N
• Canonical SMILES: COc1cc(ccc1OC)C(CC(=O)N1CCC(CC1)CN1CCCC1=O)N
• InChI: InChI=1S/C21H31N3O4/c1-27-18-6-5-16(12-19(18)28-2)17(22)13-21(26)23-10-7-15(8-11-23)14-24-9-3-4-20(24)25/h5-6,12,15,17H,3-4,7-11,13-14,22H2,1-2H3
• InChIKey: IFPCBLFZCFHZKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[3-amino-3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[3-amino-3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl}methyl)pyrrolidin-2-one
• 别名: 1-({1-[3-amino-3-(3,4-dimethoxyphenyl)propanoyl]-4-piperidinyl}methyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6219404
• LogD (pH = 7.4): -1.0750887
• Log P: 0.14014854
• 摩尔折射率: 106.9632 cm^3
• 极化性: 41.801567 Å^3
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.82
• 极化表面积: 85.1 Å^2
• 可自由旋转的化学键: 7