N-[(1-cyclopentylpiperidin-4-yl)methyl]-1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]piperidine-4-carboxamide

• ChemBase编号: 313501
• 分子式: C29H43N5O
• 平均质量: 477.68462
• 单一同位素质量: 477.34676102
• SMILES: c1(nc(c2c(n1)ccc(c2)C(C)C)C)N1CCC(C(=O)NCC2CCN(CC2)C2CCCC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C(C)C)NCC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C29H43N5O/c1-20(2)24-8-9-27-26(18-24)21(3)31-29(32-27)34-16-12-23(13-17-34)28(35)30-19-22-10-14-33(15-11-22)25-6-4-5-7-25/h8-9,18,20,22-23,25H,4-7,10-17,19H2,1-3H3,(H,30,35)
• InChIKey: RUIJAMLEQMJDRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-1-[4-methyl-6-(propan-2-yl)quinazolin-2-yl]piperidine-4-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-1-(6-isopropyl-4-methylquinazolin-2-yl)piperidine-4-carboxamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-1-(6-isopropyl-4-methyl-2-quinazolinyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.757034
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4016862
• LogD (pH = 7.4): 2.289147
• Log P: 4.9202247
• 摩尔折射率: 143.7405 cm^3
• 极化性: 56.27684 Å^3
• 极化表面积: 61.36 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: 4.58
• LOG S: -7.33
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5