N-[2-(morpholin-4-yl)ethyl]-4-{4-[(pyridin-2-ylmethyl)amino]piperidin-1-yl}benzamide

• ChemBase编号: 616319
• 分子式: C24H33N5O2
• 平均质量: 423.55112
• 单一同位素质量: 423.26342532
• SMILES: N1(c2ccc(C(=O)NCCN3CCOCC3)cc2)CCC(NCc2ncccc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1ccccn1)NCCN1CCOCC1
• InChI: InChI=1S/C24H33N5O2/c30-24(26-11-14-28-15-17-31-18-16-28)20-4-6-23(7-5-20)29-12-8-21(9-13-29)27-19-22-3-1-2-10-25-22/h1-7,10,21,27H,8-9,11-19H2,(H,26,30)
• InChIKey: KAEUEARLDPECBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-4-{4-[(pyridin-2-ylmethyl)amino]piperidin-1-yl}benzamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-4-{4-[(pyridin-2-ylmethyl)amino]piperidin-1-yl}benzamide
• 别名: N-[2-(4-morpholinyl)ethyl]-4-{4-[(2-pyridinylmethyl)amino]-1-piperidinyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.689931
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3317711
• LogD (pH = 7.4): -2.8578215E-4
• Log P: 1.1877809
• 摩尔折射率: 123.6452 cm^3
• 极化性: 47.37835 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.32
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 8