1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

• ChemBase编号: 436268
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(CN2CCCCC2)(CC1)O
• Canonical SMILES: Cn1c(CN2CCC(C2)(O)CN2CCCCC2)nc2c1cccc2
• InChI: InChI=1S/C19H28N4O/c1-21-17-8-4-3-7-16(17)20-18(21)13-23-12-9-19(24,15-23)14-22-10-5-2-6-11-22/h3-4,7-8,24H,2,5-6,9-15H2,1H3
• InChIKey: MSBXSHDWGKRKJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• IUPAC传统名: 1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol
• 别名: 1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-(piperidin-1-ylmethyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.00161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4766243
• LogD (pH = 7.4): -0.8397678
• Log P: 1.5486225
• 摩尔折射率: 96.6445 cm^3
• 极化性: 38.9028 Å^3
• 极化表面积: 44.53 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: 1
• Log P: 3.04
• LOG S: -3.18
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 4