N-methyl-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 398079
• 分子式: C22H32N4OS
• 平均质量: 400.58068
• 单一同位素质量: 400.22968266
• SMILES: c1(ncc(s1)CN1CC(N(CCc2ccccc2)C)CCC1)N1CCOCC1
• Canonical SMILES: CN(C1CCCN(C1)Cc1cnc(s1)N1CCOCC1)CCc1ccccc1
• InChI: InChI=1S/C22H32N4OS/c1-24(11-9-19-6-3-2-4-7-19)20-8-5-10-25(17-20)18-21-16-23-22(28-21)26-12-14-27-15-13-26/h2-4,6-7,16,20H,5,8-15,17-18H2,1H3
• InChIKey: NRCVTCLOBWYMLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: N-methyl-1-{[2-(morpholin-4-yl)-1,3-thiazol-5-yl]methyl}-N-(2-phenylethyl)piperidin-3-amine
• 别名: N-methyl-1-{[2-(4-morpholinyl)-1,3-thiazol-5-yl]methyl}-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.25222594
• LogD (pH = 7.4): 1.5417184
• Log P: 3.7770116
• 摩尔折射率: 117.1675 cm^3
• 极化性: 44.978584 Å^3
• 极化表面积: 31.84 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: 3.72
• LOG S: -2.58
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 7