1-{1-[(dimethyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine

• ChemBase编号: 698338
• 分子式: C21H34N4OS
• 平均质量: 390.58586
• 单一同位素质量: 390.24533273
• SMILES: n1c(sc(c1C)C)CN1CCC(N2CC(C(=O)N3CCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1sc(c(n1)C)C
• InChI: InChI=1S/C21H34N4OS/c1-16-17(2)27-20(22-16)15-23-12-7-19(8-13-23)25-11-5-6-18(14-25)21(26)24-9-3-4-10-24/h18-19H,3-15H2,1-2H3
• InChIKey: FOYSGOKMVHUVAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(dimethyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• IUPAC传统名: 1-{1-[(dimethyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}-3-(pyrrolidine-1-carbonyl)piperidine
• 别名: 1'-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3783722
• LogD (pH = 7.4): -0.83169633
• Log P: 1.725864
• 摩尔折射率: 111.6195 cm^3
• 极化性: 43.162384 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.91
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4