N-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-amine

• ChemBase编号: 816501
• 分子式: C20H27ClN4S
• 平均质量: 390.97318
• 单一同位素质量: 390.16449556
• SMILES: n1c(sc(c1Cl)CNC1CN(C2Cc3c(C2)cccc3)CCC1)N(C)C
• Canonical SMILES: Clc1nc(sc1CNC1CCCN(C1)C1Cc2c(C1)cccc2)N(C)C
• InChI: InChI=1S/C20H27ClN4S/c1-24(2)20-23-19(21)18(26-20)12-22-16-8-5-9-25(13-16)17-10-14-6-3-4-7-15(14)11-17/h3-4,6-7,16-17,22H,5,8-13H2,1-2H3
• InChIKey: AGLPSLHBBGGSSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-amine
• IUPAC传统名: N-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-amine
• 别名: N-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5527118
• LogD (pH = 7.4): 3.3025877
• Log P: 4.5363417
• 摩尔折射率: 111.6442 cm^3
• 极化性: 42.469955 Å^3
• 极化表面积: 31.4 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: 1
• Log P: 4.06
• LOG S: -4.63
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 4