methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)[(2-phenyl-1,3-thiazol-5-yl)methyl]amine

• ChemBase编号: 353987
• 分子式: C23H29N3OS
• 平均质量: 395.56086
• 单一同位素质量: 395.20313356
• SMILES: c1(ncc(s1)CN(CC1CCN(Cc2oc(cc2)C)CC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1cnc(s1)c1ccccc1)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C23H29N3OS/c1-18-8-9-21(27-18)16-26-12-10-19(11-13-26)15-25(2)17-22-14-24-23(28-22)20-6-4-3-5-7-20/h3-9,14,19H,10-13,15-17H2,1-2H3
• InChIKey: NIQNQACJJLBKLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)[(2-phenyl-1,3-thiazol-5-yl)methyl]amine
• IUPAC传统名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)[(2-phenyl-1,3-thiazol-5-yl)methyl]amine
• 别名: N-methyl-1-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.076381
• LogD (pH = 7.4): 1.1533619
• Log P: 4.202333
• 摩尔折射率: 127.1171 cm^3
• 极化性: 45.51177 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 4.56
• LOG S: -3.95
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 7