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

• ChemBase编号: 572666
• 分子式: C24H39N3OS
• 平均质量: 417.65096
• 单一同位素质量: 417.28138388
• SMILES: n1c(sc2c1CCCC2)CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: C1COC(C1)CN(Cc1nc2c(s1)CCCC2)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H39N3OS/c1-2-7-20(6-1)27-13-11-19(12-14-27)16-26(17-21-8-5-15-28-21)18-24-25-22-9-3-4-10-23(22)29-24/h19-21H,1-18H2
• InChIKey: VMUIGPHRNFSGTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl)(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-N-(tetrahydro-2-furanylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3533037
• LogD (pH = 7.4): 1.1123611
• Log P: 4.365909
• 摩尔折射率: 121.0696 cm^3
• 极化性: 47.440258 Å^3
• 极化表面积: 28.6 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: 4.63
• LOG S: -3.35
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7