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

• ChemBase编号: 556946
• 分子式: C27H34N4S
• 平均质量: 446.65066
• 单一同位素质量: 446.25041811
• SMILES: n1c(csc1CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1)c1ccccc1
• Canonical SMILES: c1ccc(cn1)CN(Cc1scc(n1)c1ccccc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H34N4S/c1-2-8-24(9-3-1)26-21-32-27(29-26)20-30(19-23-7-6-14-28-17-23)18-22-12-15-31(16-13-22)25-10-4-5-11-25/h1-3,6-9,14,17,21-22,25H,4-5,10-13,15-16,18-20H2
• InChIKey: UXCVXTFOZDJUIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl][(4-phenyl-1,3-thiazol-2-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(4-phenyl-1,3-thiazol-2-yl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(4-phenyl-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): -0.26212037
• LogD (pH = 7.4): 2.0361423
• Log P: 5.028587
• 摩尔折射率: 133.0383 cm^3
• 极化性: 53.34452 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.75
• LOG S: -3.99
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 8