1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-(oxan-3-ylmethyl)piperidin-4-amine

• ChemBase编号: 504598
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: n1c(csc1C)c1cc(N2CCC(NCC3COCCC3)CC2)ccc1
• Canonical SMILES: Cc1scc(n1)c1cccc(c1)N1CCC(CC1)NCC1CCCOC1
• InChI: InChI=1S/C21H29N3OS/c1-16-23-21(15-26-16)18-5-2-6-20(12-18)24-9-7-19(8-10-24)22-13-17-4-3-11-25-14-17/h2,5-6,12,15,17,19,22H,3-4,7-11,13-14H2,1H3
• InChIKey: LICHCKODQOAKKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-(oxan-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-(oxan-3-ylmethyl)piperidin-4-amine
• 别名: 1-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-N-(tetrahydro-2H-pyran-3-ylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24131472
• LogD (pH = 7.4): 0.11456727
• Log P: 3.0033247
• 摩尔折射率: 108.251 cm^3
• 极化性: 42.978607 Å^3
• 极化表面积: 37.39 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: 2.97
• LOG S: -3.44
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 5