1-[2-(3-chlorophenyl)ethyl]-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidin-2-one

• ChemBase编号: 784492
• 分子式: C19H28ClN3O
• 平均质量: 349.89812
• 单一同位素质量: 349.19209021
• SMILES: N1(C(=O)CC(C1)NC1CCN(CC1)CC)CCc1cc(Cl)ccc1
• Canonical SMILES: CCN1CCC(CC1)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C19H28ClN3O/c1-2-22-9-7-17(8-10-22)21-18-13-19(24)23(14-18)11-6-15-4-3-5-16(20)12-15/h3-5,12,17-18,21H,2,6-11,13-14H2,1H3
• InChIKey: DCSPKNSTSMPOQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)ethyl]-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-4-[(1-ethylpiperidin-4-yl)amino]pyrrolidin-2-one
• 别名: 1-[2-(3-chlorophenyl)ethyl]-4-[(1-ethyl-4-piperidinyl)amino]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0785522
• LogD (pH = 7.4): -0.5297913
• Log P: 2.0515623
• 摩尔折射率: 99.1663 cm^3
• 极化性: 38.93188 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.29
• LOG S: -1.98
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5