4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidine

• ChemBase编号: 710809
• 分子式: C26H29ClN4O3S
• 平均质量: 513.05146
• 单一同位素质量: 512.16488949
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2cc3c(c(c2)OC)OCO3)CC1)CC=C
• Canonical SMILES: C=CCn1c(SCc2cccc(c2)Cl)nnc1C1CCN(CC1)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C26H29ClN4O3S/c1-3-9-31-25(28-29-26(31)35-16-18-5-4-6-21(27)12-18)20-7-10-30(11-8-20)15-19-13-22(32-2)24-23(14-19)33-17-34-24/h3-6,12-14,20H,1,7-11,15-17H2,2H3
• InChIKey: DIDGGILPXQCBLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidine
• IUPAC传统名: 4-(5-{[(3-chlorophenyl)methyl]sulfanyl}-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidine
• 别名: 4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8845377
• LogD (pH = 7.4): 4.621039
• Log P: 5.186183
• 摩尔折射率: 141.9969 cm^3
• 极化性: 54.264404 Å^3
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.12
• LOG S: -6.18
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 8