N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}thian-4-amine

• ChemBase编号: 618831
• 分子式: C17H26N2S
• 平均质量: 290.46674
• 单一同位素质量: 290.18166984
• SMILES: N1(Cc2cc(CNC3CCSCC3)ccc2)CCCC1
• Canonical SMILES: S1CCC(CC1)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C17H26N2S/c1-2-9-19(8-1)14-16-5-3-4-15(12-16)13-18-17-6-10-20-11-7-17/h3-5,12,17-18H,1-2,6-11,13-14H2
• InChIKey: OFEMJYWPWZEOKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}thian-4-amine
• IUPAC传统名: N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}thian-4-amine
• 别名: N-[3-(pyrrolidin-1-ylmethyl)benzyl]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): -3.767989
• LogD (pH = 7.4): -1.446066
• Log P: 2.7314491
• 摩尔折射率: 89.8428 cm^3
• 极化性: 35.28435 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: 2.66
• LOG S: -2.58
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 5