N-methyl-1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 385220
• 分子式: C20H30N4S
• 平均质量: 358.544
• 单一同位素质量: 358.21911798
• SMILES: n1c(csc1CN1CC(N(CCc2ncccc2)C)CCC1)C(C)C
• Canonical SMILES: CN(C1CCCN(C1)Cc1scc(n1)C(C)C)CCc1ccccn1
• InChI: InChI=1S/C20H30N4S/c1-16(2)19-15-25-20(22-19)14-24-11-6-8-18(13-24)23(3)12-9-17-7-4-5-10-21-17/h4-5,7,10,15-16,18H,6,8-9,11-14H2,1-3H3
• InChIKey: DKLMIHTZRUCABA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: 1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• 别名: 1-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.01987355
• LogD (pH = 7.4): 1.5470732
• Log P: 3.3309884
• 摩尔折射率: 104.7922 cm^3
• 极化性: 41.06403 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -2.72
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6