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

• ChemBase编号: 381580
• 分子式: C24H29ClN4O2S
• 平均质量: 473.03066
• 单一同位素质量: 472.16997487
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)C1CCN(Cc2oc(cc2)COC)CC1)CC=C
• Canonical SMILES: C=CCn1c(nnc1C1CCN(CC1)Cc1ccc(o1)COC)SCc1cccc(c1)Cl
• InChI: InChI=1S/C24H29ClN4O2S/c1-3-11-29-23(26-27-24(29)32-17-18-5-4-6-20(25)14-18)19-9-12-28(13-10-19)15-21-7-8-22(31-21)16-30-2/h3-8,14,19H,1,9-13,15-17H2,2H3
• InChIKey: VDLZCKOPFHZCIA-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-{[5-(methoxymethyl)furan-2-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-{[5-(methoxymethyl)furan-2-yl]methyl}piperidine
• 别名: 4-{4-allyl-5-[(3-chlorobenzyl)thio]-4H-1,2,4-triazol-3-yl}-1-{[5-(methoxymethyl)-2-furyl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0795114
• LogD (pH = 7.4): 3.8469172
• Log P: 4.5766454
• 摩尔折射率: 133.6023 cm^3
• 极化性: 50.51238 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.53
• LOG S: -6.57
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 9