N-[2-(3-phenylpiperidin-1-yl)ethyl]thian-4-amine

• ChemBase编号: 473925
• 分子式: C18H28N2S
• 平均质量: 304.49332
• 单一同位素质量: 304.19731991
• SMILES: N1(CC(c2ccccc2)CCC1)CCNC1CCSCC1
• Canonical SMILES: S1CCC(CC1)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C18H28N2S/c1-2-5-16(6-3-1)17-7-4-11-20(15-17)12-10-19-18-8-13-21-14-9-18/h1-3,5-6,17-19H,4,7-15H2
• InChIKey: AIPWBXOHYIYSAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpiperidin-1-yl)ethyl]thian-4-amine
• IUPAC传统名: N-[2-(3-phenylpiperidin-1-yl)ethyl]thian-4-amine
• 别名: N-[2-(3-phenylpiperidin-1-yl)ethyl]tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4393953
• LogD (pH = 7.4): 0.32734698
• Log P: 3.0275693
• 摩尔折射率: 93.8742 cm^3
• 极化性: 37.05763 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.21
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 5