4-[(2S)-2-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-1-methylpiperidine

• ChemBase编号: 522608
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: c1(n(C2Cc3c(C2)cccc3)ncn1)[C@H]1N(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCC[C@H]1c1ncnn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H29N5/c1-24-11-8-18(9-12-24)25-10-4-7-20(25)21-22-15-23-26(21)19-13-16-5-2-3-6-17(16)14-19/h2-3,5-6,15,18-20H,4,7-14H2,1H3/t20-/m0/s1
• InChIKey: GILBLZGCTCSHBD-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-2-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-1-methylpiperidine
• IUPAC传统名: 4-[(2S)-2-[2-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-1-methylpiperidine
• 别名: 4-{(2S)-2-[1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl}-1-methylpiperidine

理论计算性质

JChem

• 摩尔折射率: 117.09 cm^3
• 极化性: 40.422836 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4587849
• LogD (pH = 7.4): 0.8609531
• Log P: 2.4864993

Provided by Chembridge

• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.81