N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(morpholine-4-carbonyl)pyridin-4-amine

• ChemBase编号: 697276
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(c1cc(NCC2CCN(CC2)C2CCCC2)ccn1)N1CCOCC1
• Canonical SMILES: O=C(c1nccc(c1)NCC1CCN(CC1)C1CCCC1)N1CCOCC1
• InChI: InChI=1S/C21H32N4O2/c26-21(25-11-13-27-14-12-25)20-15-18(5-8-22-20)23-16-17-6-9-24(10-7-17)19-3-1-2-4-19/h5,8,15,17,19H,1-4,6-7,9-14,16H2,(H,22,23)
• InChIKey: QPBRIFZQOXGXDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(morpholine-4-carbonyl)pyridin-4-amine
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-(morpholine-4-carbonyl)pyridin-4-amine
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-2-(4-morpholinylcarbonyl)-4-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0132616
• LogD (pH = 7.4): -1.28689
• Log P: 1.5358026
• 摩尔折射率: 108.3515 cm^3
• 极化性: 41.06187 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.59
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5