1-methyl-2-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 864561
• 分子式: C24H35N5O
• 平均质量: 409.5676
• 单一同位素质量: 409.28416077
• SMILES: c1(nc2c(n1C)cccc2)CN1CCC(N2CCC(C(=O)N3CCCC3)CC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C1CCN(CC1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C24H35N5O/c1-26-22-7-3-2-6-21(22)25-23(26)18-27-14-10-20(11-15-27)28-16-8-19(9-17-28)24(30)29-12-4-5-13-29/h2-3,6-7,19-20H,4-5,8-18H2,1H3
• InChIKey: AFUJNTHGLNAPBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)-1,3-benzodiazole
• 别名: 1'-[(1-methyl-1H-benzimidazol-2-yl)methyl]-4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2835786
• LogD (pH = 7.4): -0.70698583
• Log P: 1.643867
• 摩尔折射率: 120.7245 cm^3
• 极化性: 47.965477 Å^3
• 极化表面积: 44.61 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: 5
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.25
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4