methyl 6-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)pyridine-3-carboxylate

• ChemBase编号: 411983
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2ncc(C(=O)OC)cc2)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: COC(=O)c1ccc(nc1)C(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H27N3O3/c1-15(2)16-6-9-18(10-7-16)24-19-5-4-12-25(14-19)21(26)20-11-8-17(13-23-20)22(27)28-3/h6-11,13,15,19,24H,4-5,12,14H2,1-3H3
• InChIKey: UOHNLLHNAOMTEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(3-{[4-(propan-2-yl)phenyl]amino}piperidine-1-carbonyl)pyridine-3-carboxylate
• IUPAC传统名: methyl 6-{3-[(4-isopropylphenyl)amino]piperidine-1-carbonyl}pyridine-3-carboxylate
• 别名: methyl 6-({3-[(4-isopropylphenyl)amino]-1-piperidinyl}carbonyl)nicotinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3274877
• LogD (pH = 7.4): 3.426544
• Log P: 3.4279659
• 摩尔折射率: 110.111 cm^3
• 极化性: 41.35286 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -5.56
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4