4-(4-{[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 314818
• 分子式: C27H31N7O
• 平均质量: 469.58134
• 单一同位素质量: 469.25900865
• SMILES: n1nc2c(n1CCCNC1CCN(c3ccc(C(=O)NCc4cnccc4)cc3)CC1)cccc2
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCCn1nnc2c1cccc2)NCc1cccnc1
• InChI: InChI=1S/C27H31N7O/c35-27(30-20-21-5-3-14-28-19-21)22-8-10-24(11-9-22)33-17-12-23(13-18-33)29-15-4-16-34-26-7-2-1-6-25(26)31-32-34/h1-3,5-11,14,19,23,29H,4,12-13,15-18,20H2,(H,30,35)
• InChIKey: KOVJJAQOIIRKOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 4-(4-{[3-(1,2,3-benzotriazol-1-yl)propyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: 4-(4-{[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}-1-piperidinyl)-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.607463
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6863347
• LogD (pH = 7.4): -0.19493479
• Log P: 2.6195579
• 摩尔折射率: 149.2443 cm^3
• 极化性: 53.330296 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.58
• LOG S: -6.19
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 9