5-{[(1-cyclopentylpiperidin-4-yl)methyl]amino}-1-(cyclopropylmethyl)azepan-2-one

• ChemBase编号: 791263
• 分子式: C21H37N3O
• 平均质量: 347.53798
• 单一同位素质量: 347.29366282
• SMILES: N1(C(=O)CCC(NCC2CCN(CC2)C2CCCC2)CC1)CC1CC1
• Canonical SMILES: O=C1CCC(CCN1CC1CC1)NCC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H37N3O/c25-21-8-7-19(11-14-24(21)16-18-5-6-18)22-15-17-9-12-23(13-10-17)20-3-1-2-4-20/h17-20,22H,1-16H2
• InChIKey: OPNKNROAMSFOIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1-cyclopentylpiperidin-4-yl)methyl]amino}-1-(cyclopropylmethyl)azepan-2-one
• IUPAC传统名: 5-{[(1-cyclopentylpiperidin-4-yl)methyl]amino}-1-(cyclopropylmethyl)azepan-2-one
• 别名: 5-{[(1-cyclopentylpiperidin-4-yl)methyl]amino}-1-(cyclopropylmethyl)azepan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.6989884
• LogD (pH = 7.4): -3.877486
• Log P: 2.0220761
• 摩尔折射率: 103.0389 cm^3
• 极化性: 40.75979 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.22
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6