methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)(1,3-thiazol-2-ylmethyl)amine

• ChemBase编号: 564119
• 分子式: C20H29N3S
• 平均质量: 343.52936
• 单一同位素质量: 343.20821894
• SMILES: n1c(scc1)CN(CC1CN(CCc2c(C)cccc2)CCC1)C
• Canonical SMILES: CN(Cc1nccs1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C20H29N3S/c1-17-6-3-4-8-19(17)9-12-23-11-5-7-18(15-23)14-22(2)16-20-21-10-13-24-20/h3-4,6,8,10,13,18H,5,7,9,11-12,14-16H2,1-2H3
• InChIKey: SGTCDRBYCANGAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: methyl({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: N-methyl-1-{1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.51157546
• LogD (pH = 7.4): 1.2777948
• Log P: 3.702121
• 摩尔折射率: 103.7152 cm^3
• 极化性: 40.14035 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -2.69
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7