2-{2-[4-(3-chlorophenoxy)piperidine-1-carbonyl]pyrrolidin-1-yl}-4-methylquinazoline

• ChemBase编号: 371133
• 分子式: C25H27ClN4O2
• 平均质量: 450.96048
• 单一同位素质量: 450.1822538
• SMILES: c1(N2C(C(=O)N3CCC(Oc4cc(Cl)ccc4)CC3)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: Clc1cccc(c1)OC1CCN(CC1)C(=O)C1CCCN1c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C25H27ClN4O2/c1-17-21-8-2-3-9-22(21)28-25(27-17)30-13-5-10-23(30)24(31)29-14-11-19(12-15-29)32-20-7-4-6-18(26)16-20/h2-4,6-9,16,19,23H,5,10-15H2,1H3
• InChIKey: XVRGDVPXKIHHKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(3-chlorophenoxy)piperidine-1-carbonyl]pyrrolidin-1-yl}-4-methylquinazoline
• IUPAC传统名: 2-{2-[4-(3-chlorophenoxy)piperidine-1-carbonyl]pyrrolidin-1-yl}-4-methylquinazoline
• 别名: 2-(2-{[4-(3-chlorophenoxy)-1-piperidinyl]carbonyl}-1-pyrrolidinyl)-4-methylquinazoline

理论计算性质

JChem

• Acid pKa: 19.023664
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.304118
• LogD (pH = 7.4): 4.335253
• Log P: 4.335665
• 摩尔折射率: 125.5421 cm^3
• 极化性: 49.249325 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.87
• LOG S: -6.27
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4