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

• ChemBase编号: 793286
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: n1c(csc1C)c1ccc(N2CCC(N(CC3OCCOC3)C)CC2)cc1
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)c1csc(n1)C)CC1OCCOC1
• InChI: InChI=1S/C21H29N3O2S/c1-16-22-21(15-27-16)17-3-5-19(6-4-17)24-9-7-18(8-10-24)23(2)13-20-14-25-11-12-26-20/h3-6,15,18,20H,7-14H2,1-2H3
• InChIKey: XRHSPPYZZMAFJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5669866
• LogD (pH = 7.4): 0.9336837
• Log P: 2.7173202
• 摩尔折射率: 110.1392 cm^3
• 极化性: 43.652348 Å^3
• 极化表面积: 37.83 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: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.67
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5