1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 354042
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(C(=O)CCc2ccncc2)CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C1Cc2c(C1)cccc2)CCc1ccncc1
• InChI: InChI=1S/C22H27N3O/c26-22(7-6-18-8-10-23-11-9-18)25-13-3-12-24(14-15-25)21-16-19-4-1-2-5-20(19)17-21/h1-2,4-5,8-11,21H,3,6-7,12-17H2
• InChIKey: RVETWSOUZDNHFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6269665
• LogD (pH = 7.4): 1.2000319
• Log P: 2.4981692
• 摩尔折射率: 104.6882 cm^3
• 极化性: 40.41487 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.02
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4