N-methyl-N-(2-phenylethyl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-amine

• ChemBase编号: 322114
• 分子式: C23H32N4OS
• 平均质量: 412.59138
• 单一同位素质量: 412.22968266
• SMILES: c1(C(=O)N2CC(N(CCc3ccccc3)C)CCC2)sc(nc1)CN1CCCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1cnc(s1)CN1CCCC1)CCc1ccccc1
• InChI: InChI=1S/C23H32N4OS/c1-25(15-11-19-8-3-2-4-9-19)20-10-7-14-27(17-20)23(28)21-16-24-22(29-21)18-26-12-5-6-13-26/h2-4,8-9,16,20H,5-7,10-15,17-18H2,1H3
• InChIKey: OJBGQDBVLRNHQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-phenylethyl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-amine
• IUPAC传统名: N-methyl-N-(2-phenylethyl)-1-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carbonyl]piperidin-3-amine
• 别名: N-methyl-N-(2-phenylethyl)-1-{[2-(1-pyrrolidinylmethyl)-1,3-thiazol-5-yl]carbonyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.26113
• LogD (pH = 7.4): 1.3432539
• Log P: 2.9801745
• 摩尔折射率: 119.9309 cm^3
• 极化性: 46.00681 Å^3
• 极化表面积: 39.68 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: 2.98
• LOG S: -2.7
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7