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

• ChemBase编号: 347426
• 分子式: C21H31ClN4OS
• 平均质量: 423.01504
• 单一同位素质量: 422.19071031
• SMILES: n1c(sc(c1Cl)CN(CC1CCN(Cc2oc(cc2)C)CC1)C)N1CCCC1
• Canonical SMILES: CN(Cc1sc(nc1Cl)N1CCCC1)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C21H31ClN4OS/c1-16-5-6-18(27-16)14-25-11-7-17(8-12-25)13-24(2)15-19-20(22)23-21(28-19)26-9-3-4-10-26/h5-6,17H,3-4,7-15H2,1-2H3
• InChIKey: ALJQALRSKDUSKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 35.75 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 4.58
• LOG S: -3.88

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3014599
• LogD (pH = 7.4): 2.165894
• Log P: 4.199876
• 摩尔折射率: 119.3245 cm^3
• 极化性: 44.951828 Å^3
• 极化表面积: 35.75 Å^2