1-methyl-4-[4-(piperidin-3-ylmethyl)benzoyl]-1,4-diazepane

• ChemBase编号: 409694
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: C(=O)(N1CCN(CCC1)C)c1ccc(CC2CNCCC2)cc1
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1ccc(cc1)CC1CCCNC1
• InChI: InChI=1S/C19H29N3O/c1-21-10-3-11-22(13-12-21)19(23)18-7-5-16(6-8-18)14-17-4-2-9-20-15-17/h5-8,17,20H,2-4,9-15H2,1H3
• InChIKey: FHUHSLYIGVHFRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-(piperidin-3-ylmethyl)benzoyl]-1,4-diazepane
• IUPAC传统名: 1-methyl-4-[4-(piperidin-3-ylmethyl)benzoyl]-1,4-diazepane
• 别名: 1-methyl-4-[4-(3-piperidinylmethyl)benzoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.7880833
• LogD (pH = 7.4): -1.4731054
• Log P: 1.8059049
• 摩尔折射率: 95.7903 cm^3
• 极化性: 36.78518 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.71
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3