N-benzyl-N-(cyclopropylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase编号: 424987
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: c1(nc2c(c(n1)C)ccc(S(=O)(=O)C)c2)N1CC(C(=O)N(CC2CC2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(N(Cc1ccccc1)CC1CC1)C1CCCN(C1)c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C
• InChI: InChI=1S/C27H32N4O3S/c1-19-24-13-12-23(35(2,33)34)15-25(24)29-27(28-19)30-14-6-9-22(18-30)26(32)31(17-21-10-11-21)16-20-7-4-3-5-8-20/h3-5,7-8,12-13,15,21-22H,6,9-11,14,16-18H2,1-2H3
• InChIKey: BWLZXOAWQGYUAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(cyclopropylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• IUPAC传统名: N-benzyl-N-(cyclopropylmethyl)-1-(7-methanesulfonyl-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• 别名: N-benzyl-N-(cyclopropylmethyl)-1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 19.672234
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5579088
• LogD (pH = 7.4): 3.5580473
• Log P: 3.5580492
• 摩尔折射率: 138.1683 cm^3
• 极化性: 54.533348 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.06
• LOG S: -5.15
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 6