2-{4-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}-4-methylquinazoline

• ChemBase编号: 353496
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)N2CC(COc3cc(OC)ccc3)CCC2)CC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C28H34N4O3/c1-20-25-10-3-4-11-26(25)30-28(29-20)31-15-12-22(13-16-31)27(33)32-14-6-7-21(18-32)19-35-24-9-5-8-23(17-24)34-2/h3-5,8-11,17,21-22H,6-7,12-16,18-19H2,1-2H3
• InChIKey: NZXXOMQQJYQXHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}-4-methylquinazoline
• IUPAC传统名: 2-{4-[3-(3-methoxyphenoxymethyl)piperidine-1-carbonyl]piperidin-1-yl}-4-methylquinazoline
• 别名: 2-[4-({3-[(3-methoxyphenoxy)methyl]-1-piperidinyl}carbonyl)-1-piperidinyl]-4-methylquinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.011514
• LogD (pH = 7.4): 4.052925
• Log P: 4.05348
• 摩尔折射率: 136.9307 cm^3
• 极化性: 53.591568 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: 3.77
• LOG S: -6.26
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5