1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one

• ChemBase编号: 488141
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: C(=O)(N1CCN(C(=O)CCC2CN(CCC2)C)CCC1)c1occc1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C19H29N3O3/c1-20-9-2-5-16(15-20)7-8-18(23)21-10-4-11-22(13-12-21)19(24)17-6-3-14-25-17/h3,6,14,16H,2,4-5,7-13,15H2,1H3
• InChIKey: PKIFFMVYSHJZLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-3-(1-methylpiperidin-3-yl)propan-1-one
• 别名: 1-(2-furoyl)-4-[3-(1-methyl-3-piperidinyl)propanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5804725
• LogD (pH = 7.4): -1.0314085
• Log P: 0.66320825
• 摩尔折射率: 97.3328 cm^3
• 极化性: 37.11016 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.86
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4