1-methyl-4-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 676484
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N2C(CCN3CCCC3)CCCC2)cc(=O)n(c2c1cccc2)C
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C22H29N3O2/c1-23-20-10-3-2-9-18(20)19(16-21(23)26)22(27)25-14-5-4-8-17(25)11-15-24-12-6-7-13-24/h2-3,9-10,16-17H,4-8,11-15H2,1H3
• InChIKey: MYOAXMWHMMODNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-4-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}quinolin-2-one
• 别名: 1-methyl-4-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3776934
• LogD (pH = 7.4): -0.03616642
• Log P: 1.9872401
• 摩尔折射率: 108.2476 cm^3
• 极化性: 41.361725 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -3.97
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4