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

• ChemBase编号: 353432
• 分子式: C28H32N6O
• 平均质量: 468.59328
• 单一同位素质量: 468.26375967
• SMILES: n1n(c2c(c1)cccc2)CCCNC1CCN(c2ccc(C(=O)NCc3cnccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCCCn1ncc2c1cccc2)NCc1cccnc1
• InChI: InChI=1S/C28H32N6O/c35-28(31-20-22-5-3-14-29-19-22)23-8-10-26(11-9-23)33-17-12-25(13-18-33)30-15-4-16-34-27-7-2-1-6-24(27)21-32-34/h1-3,5-11,14,19,21,25,30H,4,12-13,15-18,20H2,(H,31,35)
• InChIKey: ZAKMRRZTAKDHGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[3-(1H-indazol-1-yl)propyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 4-(4-{[3-(indazol-1-yl)propyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: 4-(4-{[3-(1H-indazol-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6913194
• LogD (pH = 7.4): -0.1999361
• Log P: 2.6145835
• 摩尔折射率: 151.2593 cm^3
• 极化性: 54.216545 Å^3
• 极化表面积: 75.08 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: 5
• 质子供体: 2
• Log P: 3.1
• LOG S: -6.64
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 9