[(1-cyclopentylpiperidin-4-yl)methyl]({[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase编号: 662834
• 分子式: C24H36N4S
• 平均质量: 412.63444
• 单一同位素质量: 412.26606817
• SMILES: n1c(csc1CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1)C(C)C
• Canonical SMILES: CC(c1csc(n1)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C24H36N4S/c1-19(2)23-18-29-24(26-23)17-27(16-21-6-5-11-25-14-21)15-20-9-12-28(13-10-20)22-7-3-4-8-22/h5-6,11,14,18-20,22H,3-4,7-10,12-13,15-17H2,1-2H3
• InChIKey: WBXOQOUHURINKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl]({[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl})(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(4-isopropyl-1,3-thiazol-2-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7087639
• LogD (pH = 7.4): 1.4640932
• Log P: 4.370404
• 摩尔折射率: 122.067 cm^3
• 极化性: 47.78146 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.91
• LOG S: -3.31
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7