N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)-3-(pyridin-2-yl)propanamide

• ChemBase编号: 389687
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: N(C(=O)CCc1ncccc1)(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1CCCC1)CCc1ccccn1
• InChI: InChI=1S/C24H37N3O2/c28-24(11-10-21-6-3-4-14-25-21)27(19-23-9-5-17-29-23)18-20-12-15-26(16-13-20)22-7-1-2-8-22/h3-4,6,14,20,22-23H,1-2,5,7-13,15-19H2
• InChIKey: HDLMKYJRVMDADI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)-3-(pyridin-2-yl)propanamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)-3-(pyridin-2-yl)propanamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-3-(2-pyridinyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.88780916
• LogD (pH = 7.4): 0.11171941
• Log P: 2.6129136
• 摩尔折射率: 115.9385 cm^3
• 极化性: 45.660774 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.67
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8