1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-3-(pyrrolidin-1-yl)piperidine

• ChemBase编号: 331941
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN1CC(N2CCCC2)CCC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCCC(C1)N1CCCC1
• InChI: InChI=1S/C20H29N5O/c1-26-20-7-6-17(11-18(20)13-25-16-21-15-22-25)12-23-8-4-5-19(14-23)24-9-2-3-10-24/h6-7,11,15-16,19H,2-5,8-10,12-14H2,1H3
• InChIKey: NEMRVPACVLFDNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-3-(pyrrolidin-1-yl)piperidine
• IUPAC传统名: 1-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-3-(pyrrolidin-1-yl)piperidine
• 别名: 1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-3-(1-pyrrolidinyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5931355
• LogD (pH = 7.4): -0.48430648
• Log P: 2.1127913
• 摩尔折射率: 116.5253 cm^3
• 极化性: 40.13337 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.49
• LOG S: -1.42
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5