2-{4-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl}-6-fluoro-4-methylquinazoline

• ChemBase编号: 429710
• 分子式: C27H30FN5O3
• 平均质量: 491.5572032
• 单一同位素质量: 491.23326807
• SMILES: c1(nc(c2c(n1)ccc(c2)F)C)N1CCC(C(=O)N2CCN(Cc3cc4c(OCO4)cc3)CC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H30FN5O3/c1-18-22-15-21(28)3-4-23(22)30-27(29-18)33-8-6-20(7-9-33)26(34)32-12-10-31(11-13-32)16-19-2-5-24-25(14-19)36-17-35-24/h2-5,14-15,20H,6-13,16-17H2,1H3
• InChIKey: CJUMHNNPIFINHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl}-6-fluoro-4-methylquinazoline
• IUPAC传统名: 2-{4-[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl}-6-fluoro-4-methylquinazoline
• 别名: 2-(4-{[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]carbonyl}-1-piperidinyl)-6-fluoro-4-methylquinazoline

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.5843494
• LogD (pH = 7.4): 3.365773
• Log P: 3.394311
• 摩尔折射率: 134.4101 cm^3
• 极化性: 52.196968 Å^3
• 极化表面积: 71.03 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: 6
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.04
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4