1-cyclopentyl-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 652239
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(C2CCCC2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C1CCCC1)CN1CCCC1
• InChI: InChI=1S/C18H31N5/c1-21-17(14-22-10-4-5-11-22)19-20-18(21)15-7-6-12-23(13-15)16-8-2-3-9-16/h15-16H,2-14H2,1H3
• InChIKey: KMSQQLSTCPNPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-cyclopentyl-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-cyclopentyl-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2482395
• LogD (pH = 7.4): -0.49916703
• Log P: 1.6586608
• 摩尔折射率: 95.9626 cm^3
• 极化性: 36.4342 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: 2.46
• LOG S: -2.61
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4