1-[3,5-dimethyl-4-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)-1H-pyrrol-2-yl]ethan-1-one

• ChemBase编号: 717053
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CC(c1ccc(cc1)NC1CCCN(C1)C(=O)c1c(C)[nH]c(c1C)C(=O)C)C
• InChI: InChI=1S/C23H31N3O2/c1-14(2)18-8-10-19(11-9-18)25-20-7-6-12-26(13-20)23(28)21-15(3)22(17(5)27)24-16(21)4/h8-11,14,20,24-25H,6-7,12-13H2,1-5H3
• InChIKey: OLUCXESUFISVLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3,5-dimethyl-4-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)-1H-pyrrol-2-yl]ethan-1-one
• IUPAC传统名: 1-(4-{3-[(4-isopropylphenyl)amino]piperidine-1-carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone
• 别名: 1-[4-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]ethanone

理论计算性质

JChem

• Acid pKa: 12.46852
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4263415
• LogD (pH = 7.4): 3.525401
• Log P: 3.5268264
• 摩尔折射率: 115.8446 cm^3
• 极化性: 42.79948 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 4.11
• LOG S: -6.75
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4