ethyl 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(cyclopropylmethyl)piperidine-4-carboxylate

• ChemBase编号: 743630
• 分子式: C18H28ClN3O2S
• 平均质量: 385.95182
• 单一同位素质量: 385.15907583
• SMILES: n1c(sc(c1Cl)CN1CCC(C(=O)OCC)(CC2CC2)CC1)N(C)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1sc(nc1Cl)N(C)C)CC1CC1
• InChI: InChI=1S/C18H28ClN3O2S/c1-4-24-16(23)18(11-13-5-6-13)7-9-22(10-8-18)12-14-15(19)20-17(25-14)21(2)3/h13H,4-12H2,1-3H3
• InChIKey: SJPYCXSWZRMXDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(cyclopropylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(cyclopropylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-(cyclopropylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5767748
• LogD (pH = 7.4): 3.9955826
• Log P: 4.166648
• 摩尔折射率: 103.7102 cm^3
• 极化性: 39.68547 Å^3
• 极化表面积: 45.67 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: 3.88
• LOG S: -4.25
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5