1-methyl-N-(pyridin-3-ylmethyl)-N-(1,3-thiazol-4-ylmethyl)piperidin-4-amine

• ChemBase编号: 401682
• 分子式: C16H22N4S
• 平均质量: 302.43768
• 单一同位素质量: 302.15651772
• SMILES: n1c(CN(C2CCN(CC2)C)Cc2cnccc2)csc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1ncsc1)Cc1cccnc1
• InChI: InChI=1S/C16H22N4S/c1-19-7-4-16(5-8-19)20(11-15-12-21-13-18-15)10-14-3-2-6-17-9-14/h2-3,6,9,12-13,16H,4-5,7-8,10-11H2,1H3
• InChIKey: YQURPDXZGJEENB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(pyridin-3-ylmethyl)-N-(1,3-thiazol-4-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-methyl-N-(pyridin-3-ylmethyl)-N-(1,3-thiazol-4-ylmethyl)piperidin-4-amine
• 别名: 1-methyl-N-(3-pyridinylmethyl)-N-(1,3-thiazol-4-ylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2002275
• LogD (pH = 7.4): -0.40729004
• Log P: 1.1885141
• 摩尔折射率: 87.1937 cm^3
• 极化性: 33.847626 Å^3
• 极化表面积: 32.26 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: 1.17
• LOG S: -0.1
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5