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

• ChemBase编号: 640557
• 分子式: C20H34N6O2
• 平均质量: 390.52296
• 单一同位素质量: 390.27432436
• SMILES: n1nn(cn1)CCC(=O)N(CC1OCCC1)CC1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(N(CC1CCCO1)CC1CCN(CC1)C1CCCC1)CCn1cnnn1
• InChI: InChI=1S/C20H34N6O2/c27-20(9-12-26-16-21-22-23-26)25(15-19-6-3-13-28-19)14-17-7-10-24(11-8-17)18-4-1-2-5-18/h16-19H,1-15H2
• InChIKey: XCJKJXDYCVJFOE-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-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-N-(oxolan-2-ylmethyl)-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-[(1-cyclopentyl-4-piperidinyl)methyl]-N-(tetrahydro-2-furanylmethyl)-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4857483
• LogD (pH = 7.4): -1.5317639
• Log P: 0.968815
• 摩尔折射率: 120.8712 cm^3
• 极化性: 41.64987 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 2.21
• LOG S: -1.68
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 8