methyl[(4-{[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](quinolin-6-ylmethyl)amine

• ChemBase编号: 587495
• 分子式: C28H30N4O2S
• 平均质量: 486.6284
• 单一同位素质量: 486.20894722
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(CC1)Oc1ccc(CN(Cc2cc3c(nccc3)cc2)C)cc1
• Canonical SMILES: CN(Cc1ccc2c(c1)cccn2)Cc1ccc(cc1)OC1CCN(CC1)C(=O)c1csc(n1)C
• InChI: InChI=1S/C28H30N4O2S/c1-20-30-27(19-35-20)28(33)32-14-11-25(12-15-32)34-24-8-5-21(6-9-24)17-31(2)18-22-7-10-26-23(16-22)4-3-13-29-26/h3-10,13,16,19,25H,11-12,14-15,17-18H2,1-2H3
• InChIKey: VOHSTPATZBATHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-{[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](quinolin-6-ylmethyl)amine
• IUPAC传统名: methyl[(4-{[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](quinolin-6-ylmethyl)amine
• 别名: N-methyl-1-[4-({1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-(6-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.92294997
• LogD (pH = 7.4): 2.6579814
• Log P: 3.914682
• 摩尔折射率: 139.2677 cm^3
• 极化性: 54.716595 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -5.09
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7