N-ethyl-N-(pyridin-4-ylmethyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine

• ChemBase编号: 581234
• 分子式: C21H31N5S
• 平均质量: 385.56934
• 单一同位素质量: 385.23001702
• SMILES: c1(ncc(s1)CN1CC(N(Cc2ccncc2)CC)CCC1)N1CCCC1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1cnc(s1)N1CCCC1)Cc1ccncc1
• InChI: InChI=1S/C21H31N5S/c1-2-25(15-18-7-9-22-10-8-18)19-6-5-11-24(16-19)17-20-14-23-21(27-20)26-12-3-4-13-26/h7-10,14,19H,2-6,11-13,15-17H2,1H3
• InChIKey: MGISVFHDRDYKLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(pyridin-4-ylmethyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-ethyl-N-(pyridin-4-ylmethyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine
• 别名: N-ethyl-N-(4-pyridinylmethyl)-1-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.15053357
• LogD (pH = 7.4): 1.4283166
• Log P: 3.2517838
• 摩尔折射率: 113.4707 cm^3
• 极化性: 43.461388 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -2.41
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 6