ethyl 2,4-dimethyl-5-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carbonyl)-1H-pyrrole-3-carboxylate

• ChemBase编号: 384920
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(c(c(c([nH]1)C)C(=O)OCC)C)C(=O)N1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)N1CCCC(C1)N(CCc1ccccn1)C
• InChI: InChI=1S/C23H32N4O3/c1-5-30-23(29)20-16(2)21(25-17(20)3)22(28)27-13-8-10-19(15-27)26(4)14-11-18-9-6-7-12-24-18/h6-7,9,12,19,25H,5,8,10-11,13-15H2,1-4H3
• InChIKey: UZTRXWXTYVYGIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2,4-dimethyl-5-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carbonyl)-1H-pyrrole-3-carboxylate
• IUPAC传统名: ethyl 2,4-dimethyl-5-(3-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidine-1-carbonyl)-1H-pyrrole-3-carboxylate
• 别名: ethyl 2,4-dimethyl-5-[(3-{methyl[2-(2-pyridinyl)ethyl]amino}-1-piperidinyl)carbonyl]-1H-pyrrole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.09369
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24786247
• LogD (pH = 7.4): 1.5057254
• Log P: 2.6538856
• 摩尔折射率: 118.3941 cm^3
• 极化性: 44.82411 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.02
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6