{3-[(3-methoxyphenyl)methyl]-1-(1-methyl-1,2,3,4-tetrahydroquinoline-6-carbonyl)piperidin-3-yl}methanol

• ChemBase编号: 437530
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1(C(=O)c2cc3c(N(CCC3)C)cc2)CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc2c(c1)CCCN2C)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H32N2O3/c1-26-12-4-7-20-15-21(9-10-23(20)26)24(29)27-13-5-11-25(17-27,18-28)16-19-6-3-8-22(14-19)30-2/h3,6,8-10,14-15,28H,4-5,7,11-13,16-18H2,1-2H3
• InChIKey: WANYILLXBHQAFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-methoxyphenyl)methyl]-1-(1-methyl-1,2,3,4-tetrahydroquinoline-6-carbonyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-methoxyphenyl)methyl]-1-(1-methyl-3,4-dihydro-2H-quinoline-6-carbonyl)piperidin-3-yl}methanol
• 别名: {3-(3-methoxybenzyl)-1-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5922706
• LogD (pH = 7.4): 3.5969493
• Log P: 3.5970092
• 摩尔折射率: 121.2146 cm^3
• 极化性: 45.749435 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.14
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4