N-[3-(4-{[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]-4-phenylbutanamide

• ChemBase编号: 709960
• 分子式: C30H36N6O
• 平均质量: 496.64644
• 单一同位素质量: 496.2950598
• SMILES: n1nc2c(n1CCCNC1CCN(c3cc(NC(=O)CCCc4ccccc4)ccc3)CC1)cccc2
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCCCn1nnc2c1cccc2)CCCc1ccccc1
• InChI: InChI=1S/C30H36N6O/c37-30(16-6-11-24-9-2-1-3-10-24)32-26-12-7-13-27(23-26)35-21-17-25(18-22-35)31-19-8-20-36-29-15-5-4-14-28(29)33-34-36/h1-5,7,9-10,12-15,23,25,31H,6,8,11,16-22H2,(H,32,37)
• InChIKey: YETNKSSUGKLYGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1056385
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7639501
• LogD (pH = 7.4): 2.1861217
• Log P: 4.9996285
• 摩尔折射率: 161.6004 cm^3
• 极化性: 58.15452 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.69
• LOG S: -7.62
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 11