2-cyclopentyl-N-[3-(4-{[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 572103
• 分子式: C29H41N5O2
• 平均质量: 491.66814
• 单一同位素质量: 491.32602558
• SMILES: N1(c2cc(NC(=O)CC3CCCC3)ccc2)CCC(NCC(N2CCOCC2)c2cnccc2)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)NCC(c1cccnc1)N1CCOCC1)CC1CCCC1
• InChI: InChI=1S/C29H41N5O2/c35-29(19-23-5-1-2-6-23)32-26-8-3-9-27(20-26)33-13-10-25(11-14-33)31-22-28(24-7-4-12-30-21-24)34-15-17-36-18-16-34/h3-4,7-9,12,20-21,23,25,28,31H,1-2,5-6,10-11,13-19,22H2,(H,32,35)
• InChIKey: YPNMUBDFIPYYMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[3-(4-{[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-cyclopentyl-N-[3-(4-{[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-cyclopentyl-N-[3-(4-{[2-(4-morpholinyl)-2-(3-pyridinyl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.093067
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.007281359
• LogD (pH = 7.4): 1.0479809
• Log P: 3.187005
• 摩尔折射率: 145.9018 cm^3
• 极化性: 56.069263 Å^3
• 极化表面积: 69.73 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: 3.2
• LOG S: -4.21
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 9