1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine

• ChemBase编号: 370829
• 分子式: C23H32N4S
• 平均质量: 396.59198
• 单一同位素质量: 396.23476804
• SMILES: c1(ncc(s1)CN(C1CN(C2Cc3c(C2)cccc3)CCC1)C)N1CCCC1
• Canonical SMILES: CN(C1CCCN(C1)C1Cc2c(C1)cccc2)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C23H32N4S/c1-25(17-22-15-24-23(28-22)26-10-4-5-11-26)20-9-6-12-27(16-20)21-13-18-7-2-3-8-19(18)14-21/h2-3,7-8,15,20-21H,4-6,9-14,16-17H2,1H3
• InChIKey: SLMQHUMARBWIHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine
• IUPAC传统名: 1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperidin-3-amine
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-N-methyl-N-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0210971
• LogD (pH = 7.4): 2.5957334
• Log P: 4.500965
• 摩尔折射率: 118.6138 cm^3
• 极化性: 45.325607 Å^3
• 极化表面积: 22.61 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: 3
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.1
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5