dimethyl({4-methyl-5-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase编号: 651458
• 分子式: C19H30N6S
• 平均质量: 374.5467
• 单一同位素质量: 374.22526599
• SMILES: n1(c(nnc1CN(C)C)C1CN(Cc2nc3c(s2)CCCC3)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)Cc1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C19H30N6S/c1-23(2)12-17-21-22-19(24(17)3)14-7-6-10-25(11-14)13-18-20-15-8-4-5-9-16(15)26-18/h14H,4-13H2,1-3H3
• InChIKey: ILXSWVOYUYIUDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-methyl-5-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC传统名: dimethyl({4-methyl-5-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)amine
• 别名: N,N-dimethyl-1-{4-methyl-5-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4719456
• LogD (pH = 7.4): 1.2558417
• Log P: 1.8132033
• 摩尔折射率: 108.1529 cm^3
• 极化性: 40.68849 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.61
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5