1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-(thiophen-3-yl)propan-1-one

• ChemBase编号: 314071
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: N1(C(=O)CCc2cscc2)CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)CCc1ccsc1
• InChI: InChI=1S/C18H23N3OS/c1-15-13-17(5-7-19-15)20-8-2-9-21(11-10-20)18(22)4-3-16-6-12-23-14-16/h5-7,12-14H,2-4,8-11H2,1H3
• InChIKey: ZTKRZJSGXHBRHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-[4-(2-methylpyridin-4-yl)-1,4-diazepan-1-yl]-3-(thiophen-3-yl)propan-1-one
• 别名: 1-(2-methyl-4-pyridinyl)-4-[3-(3-thienyl)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): 0.74037486
• LogD (pH = 7.4): 0.93532217
• Log P: 2.1883116
• 摩尔折射率: 94.5366 cm^3
• 极化性: 35.785053 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: 2
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.95
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4