1-(4-{[2-(azepan-1-yl)-2-phenylethyl]amino}piperidin-1-yl)-2-methylpropan-1-one

• ChemBase编号: 615933
• 分子式: C23H37N3O
• 平均质量: 371.55938
• 单一同位素质量: 371.29366282
• SMILES: N1(C(=O)C(C)C)CCC(NCC(N2CCCCCC2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)NCC(c1ccccc1)N1CCCCCC1)C(C)C
• InChI: InChI=1S/C23H37N3O/c1-19(2)23(27)26-16-12-21(13-17-26)24-18-22(20-10-6-5-7-11-20)25-14-8-3-4-9-15-25/h5-7,10-11,19,21-22,24H,3-4,8-9,12-18H2,1-2H3
• InChIKey: BPCVDKPWQNGQMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(azepan-1-yl)-2-phenylethyl]amino}piperidin-1-yl)-2-methylpropan-1-one
• IUPAC传统名: 1-(4-{[2-(azepan-1-yl)-2-phenylethyl]amino}piperidin-1-yl)-2-methylpropan-1-one
• 别名: N-(2-azepan-1-yl-2-phenylethyl)-1-isobutyrylpiperidin-4-amine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.25
• 极化表面积: 35.58 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3778379
• LogD (pH = 7.4): 0.8224719
• Log P: 3.4021635
• 摩尔折射率: 112.662 cm^3
• 极化性: 44.465736 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6