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

• ChemBase编号: 503981
• 分子式: C23H39N3OS
• 平均质量: 405.64026
• 单一同位素质量: 405.28138388
• SMILES: n1c(csc1CN(CC1OCCC1)CC1CCN(CC1)C1CCCC1)C(C)C
• Canonical SMILES: CC(c1csc(n1)CN(CC1CCCO1)CC1CCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C23H39N3OS/c1-18(2)22-17-28-23(24-22)16-25(15-21-8-5-13-27-21)14-19-9-11-26(12-10-19)20-6-3-4-7-20/h17-21H,3-16H2,1-2H3
• InChIKey: BKDWTXQBKIJCLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-cyclopentylpiperidin-4-yl)methyl](oxolan-2-ylmethyl){[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}amine
• IUPAC传统名: [(1-cyclopentylpiperidin-4-yl)methyl][(4-isopropyl-1,3-thiazol-2-yl)methyl](oxolan-2-ylmethyl)amine
• 别名: 1-(1-cyclopentyl-4-piperidinyl)-N-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-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): -1.2844576
• LogD (pH = 7.4): 1.135239
• Log P: 4.2821918
• 摩尔折射率: 117.866 cm^3
• 极化性: 46.408592 Å^3
• 极化表面积: 28.6 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: 4.32
• LOG S: -3.1
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 7