1-[4-(4-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol

• ChemBase编号: 610628
• 分子式: C22H30N4O2S
• 平均质量: 414.5642
• 单一同位素质量: 414.20894722
• SMILES: N1(C(=O)c2ccc(N3CCC(NCc4nc(sc4)C)CC3)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)c1ccc(cc1)N1CCC(CC1)NCc1csc(n1)C
• InChI: InChI=1S/C22H30N4O2S/c1-16-24-19(15-29-16)13-23-18-8-11-25(12-9-18)20-6-4-17(5-7-20)22(28)26-10-2-3-21(27)14-26/h4-7,15,18,21,23,27H,2-3,8-14H2,1H3
• InChIKey: DXGUKKUJVUILMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol
• IUPAC传统名: 1-[4-(4-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}piperidin-1-yl)benzoyl]piperidin-3-ol
• 别名: 1-[4-(4-{[(2-methyl-1,3-thiazol-4-yl)methyl]amino}-1-piperidinyl)benzoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.866879
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2214789
• LogD (pH = 7.4): 0.50602514
• Log P: 1.3863053
• 摩尔折射率: 116.7578 cm^3
• 极化性: 44.380466 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -4.78
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5