methyl({[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl})[(3-methylthiophen-2-yl)methyl]amine

• ChemBase编号: 626569
• 分子式: C19H27N3S
• 平均质量: 329.50278
• 单一同位素质量: 329.19256888
• SMILES: c1(c(ccs1)C)CN(CC1(c2ncc(cc2)C)CCNCC1)C
• Canonical SMILES: CN(CC1(CCNCC1)c1ccc(cn1)C)Cc1sccc1C
• InChI: InChI=1S/C19H27N3S/c1-15-4-5-18(21-12-15)19(7-9-20-10-8-19)14-22(3)13-17-16(2)6-11-23-17/h4-6,11-12,20H,7-10,13-14H2,1-3H3
• InChIKey: YOBPDHXNRXDCMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl})[(3-methylthiophen-2-yl)methyl]amine
• IUPAC传统名: methyl({[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl})[(3-methylthiophen-2-yl)methyl]amine
• 别名: N-methyl-1-[4-(5-methylpyridin-2-yl)piperidin-4-yl]-N-[(3-methyl-2-thienyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9416597
• LogD (pH = 7.4): -0.86118495
• Log P: 3.6387084
• 摩尔折射率: 98.5116 cm^3
• 极化性: 38.18469 Å^3
• 极化表面积: 28.16 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: 2.86
• LOG S: -3.04
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 5