1-methyl-N-(pyridin-4-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 342745
• 分子式: C20H28N4S
• 平均质量: 356.52812
• 单一同位素质量: 356.20346792
• SMILES: n1c(sc2c1CCCC2)CN(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1nc2c(s1)CCCC2)Cc1ccncc1
• InChI: InChI=1S/C20H28N4S/c1-23-12-8-17(9-13-23)24(14-16-6-10-21-11-7-16)15-20-22-18-4-2-3-5-19(18)25-20/h6-7,10-11,17H,2-5,8-9,12-15H2,1H3
• InChIKey: HAESWIOGWDUUCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(pyridin-4-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-methyl-N-(pyridin-4-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-amine
• 别名: 1-methyl-N-(pyridin-4-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0627432
• LogD (pH = 7.4): 1.0195101
• Log P: 2.6388183
• 摩尔折射率: 104.0394 cm^3
• 极化性: 40.324917 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: 2.22
• LOG S: -1.39
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5