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

• ChemBase编号: 475361
• 分子式: C21H35N5O2
• 平均质量: 389.5349
• 单一同位素质量: 389.27907539
• SMILES: n1cnn(c1)CCC(=O)N(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1CCCC1)CCn1cncn1
• InChI: InChI=1S/C21H35N5O2/c27-21(9-12-26-17-22-16-23-26)25(15-20-6-3-13-28-20)14-18-7-10-24(11-8-18)19-4-1-2-5-19/h16-20H,1-15H2
• InChIKey: AUJDDQBYLGTXLC-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-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)-3-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(tetrahydro-2-furanylmethyl)-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1241167
• LogD (pH = 7.4): -1.1698925
• Log P: 1.3306895
• 摩尔折射率: 121.4721 cm^3
• 极化性: 42.494247 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.13
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 8