N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 346610
• 分子式: C22H29N3OS
• 平均质量: 383.55016
• 单一同位素质量: 383.20313356
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(C(=O)CCc2c(ncs2)C)C)CCC1
• Canonical SMILES: O=C(N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)CCc1scnc1C
• InChI: InChI=1S/C22H29N3OS/c1-16-21(27-15-23-16)9-10-22(26)24(2)19-8-5-11-25(14-19)20-12-17-6-3-4-7-18(17)13-20/h3-4,6-7,15,19-20H,5,8-14H2,1-2H3
• InChIKey: UFQMWXHOPMIWJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.04297366
• LogD (pH = 7.4): 1.6615831
• Log P: 3.2155735
• 摩尔折射率: 110.8979 cm^3
• 极化性: 42.671642 Å^3
• 极化表面积: 36.44 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: 3.15
• LOG S: -3.92
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5