N-methyl-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}thian-4-amine

• ChemBase编号: 685578
• 分子式: C19H24N2OS
• 平均质量: 328.47166
• 单一同位素质量: 328.1609344
• SMILES: N(Cc1ccc(OCc2ncccc2)cc1)(C1CCSCC1)C
• Canonical SMILES: CN(C1CCSCC1)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C19H24N2OS/c1-21(18-9-12-23-13-10-18)14-16-5-7-19(8-6-16)22-15-17-4-2-3-11-20-17/h2-8,11,18H,9-10,12-15H2,1H3
• InChIKey: LYRPECZVZUNWGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}thian-4-amine
• IUPAC传统名: N-methyl-N-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}thian-4-amine
• 别名: N-methyl-N-[4-(pyridin-2-ylmethoxy)benzyl]tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1860892
• LogD (pH = 7.4): 1.1330144
• Log P: 3.197904
• 摩尔折射率: 97.4505 cm^3
• 极化性: 38.30728 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -1.98
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 6