[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine

• ChemBase编号: 859392
• 分子式: C26H38N4S
• 平均质量: 438.67172
• 单一同位素质量: 438.28171824
• SMILES: n1c(sc2c1CCCC2)CN(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1nc2c(s1)CCCC2)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C26H38N4S/c1-2-10-23(11-3-1)30-15-7-9-22(19-30)18-29(17-21-8-6-14-27-16-21)20-26-28-24-12-4-5-13-25(24)31-26/h6,8,14,16,22-23H,1-5,7,9-13,15,17-20H2
• InChIKey: UTESDEKZOQAOML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-(3-pyridinylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89516044
• LogD (pH = 7.4): 1.9461955
• Log P: 4.940246
• 摩尔折射率: 129.7728 cm^3
• 极化性: 50.6548 Å^3
• 极化表面积: 32.26 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: 4.78
• LOG S: -3.53
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7