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

• ChemBase编号: 386631
• 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(CCc2ncccc2)C)CCC1)N1CCCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1cnc(s1)N1CCCC1)CCc1ccccn1
• InChI: InChI=1S/C21H31N5S/c1-24(14-9-18-7-2-3-10-22-18)19-8-6-11-25(16-19)17-20-15-23-21(27-20)26-12-4-5-13-26/h2-3,7,10,15,19H,4-6,8-9,11-14,16-17H2,1H3
• InChIKey: YDDCKXRSJKMSDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine
• 别名: N-methyl-N-[2-(2-pyridinyl)ethyl]-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): -0.19432048
• LogD (pH = 7.4): 1.382667
• Log P: 3.2134604
• 摩尔折射率: 112.8993 cm^3
• 极化性: 43.387882 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: 3.2
• LOG S: -3.04
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 7