(2R,6S)-2,6-dimethyl-4-(1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-4-yl)morpholine

• ChemBase编号: 641186
• 分子式: C18H29N3OS
• 平均质量: 335.50736
• 单一同位素质量: 335.20313356
• SMILES: N1(C2CCN(c3ncc(cc3)CSC)CC2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CSCc1ccc(nc1)N1CCC(CC1)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H29N3OS/c1-14-11-21(12-15(2)22-14)17-6-8-20(9-7-17)18-5-4-16(10-19-18)13-23-3/h4-5,10,14-15,17H,6-9,11-13H2,1-3H3/t14-,15+
• InChIKey: FDXZJRVFIWDYJO-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-(1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-4-yl)morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-(1-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperidin-4-yl)morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-(1-{5-[(methylthio)methyl]-2-pyridinyl}-4-piperidinyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.057041623
• LogD (pH = 7.4): 2.1866634
• Log P: 2.9705594
• 摩尔折射率: 99.5019 cm^3
• 极化性: 38.33117 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.44
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4