4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-(thiolan-3-yl)piperidine

• ChemBase编号: 578624
• 分子式: C18H31N5S
• 平均质量: 349.53724
• 单一同位素质量: 349.23001702
• SMILES: n1n(cc(n1)CN1C(CCC1)(C)C)C1CCN(CC1)C1CCSC1
• Canonical SMILES: CC1(C)CCCN1Cc1nnn(c1)C1CCN(CC1)C1CSCC1
• InChI: InChI=1S/C18H31N5S/c1-18(2)7-3-8-22(18)12-15-13-23(20-19-15)16-4-9-21(10-5-16)17-6-11-24-14-17/h13,16-17H,3-12,14H2,1-2H3
• InChIKey: KXWQDUIZDOCUDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-(thiolan-3-yl)piperidine
• IUPAC传统名: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1,2,3-triazol-1-yl}-1-(thiolan-3-yl)piperidine
• 别名: 4-{4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1-(tetrahydro-3-thienyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.7130926
• LogD (pH = 7.4): -0.4577905
• Log P: 1.809647
• 摩尔折射率: 113.1297 cm^3
• 极化性: 39.56923 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -1.9
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4