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

• ChemBase编号: 577123
• 分子式: C21H32N4OS
• 平均质量: 388.56998
• 单一同位素质量: 388.22968266
• SMILES: c1(ncc(s1)CN(CC1CCN(Cc2oc(cc2)C)CC1)C)N1CCCC1
• Canonical SMILES: CN(Cc1cnc(s1)N1CCCC1)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C21H32N4OS/c1-17-5-6-19(26-17)15-24-11-7-18(8-12-24)14-23(2)16-20-13-22-21(27-20)25-9-3-4-10-25/h5-6,13,18H,3-4,7-12,14-16H2,1-2H3
• InChIKey: TZUYDWSYBYOPRN-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-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• IUPAC传统名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl){[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}amine
• 别名: N-methyl-1-{1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8147855
• LogD (pH = 7.4): 0.50519276
• Log P: 3.375654
• 摩尔折射率: 113.4584 cm^3
• 极化性: 42.989975 Å^3
• 极化表面积: 35.75 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: 3.85
• LOG S: -3.52
• 极化表面积: 35.75 Å^2
• 可自由旋转的化学键: 7