5-({[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 480167
• 分子式: C24H43N5S
• 平均质量: 433.69672
• 单一同位素质量: 433.3239174
• SMILES: c1(ncc(s1)CN(CC1CN(C2CCCC2)CCC1)CCN1CCCCC1)N(C)C
• Canonical SMILES: CN(c1ncc(s1)CN(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1)C
• InChI: InChI=1S/C24H43N5S/c1-26(2)24-25-17-23(30-24)20-28(16-15-27-12-6-3-7-13-27)18-21-9-8-14-29(19-21)22-10-4-5-11-22/h17,21-22H,3-16,18-20H2,1-2H3
• InChIKey: PCYRRVOHANYCBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-({[(1-cyclopentylpiperidin-3-yl)methyl][2-(piperidin-1-yl)ethyl]amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 5-({[(1-cyclopentyl-3-piperidinyl)methyl][2-(1-piperidinyl)ethyl]amino}methyl)-N,N-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.268603
• LogD (pH = 7.4): 0.05296294
• Log P: 4.250845
• 摩尔折射率: 130.2397 cm^3
• 极化性: 50.305317 Å^3
• 极化表面积: 25.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.61
• LOG S: -2.61
• 极化表面积: 25.85 Å^2
• 可自由旋转的化学键: 8