4-(pyrrolidin-1-ylmethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidin-4-ol

• ChemBase编号: 511178
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C(=O)(N1CCC(CC1)(CN1CCCC1)O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C21H30N2O3/c24-20(18-7-14-26-19-6-2-1-5-17(19)15-18)23-12-8-21(25,9-13-23)16-22-10-3-4-11-22/h1-2,5-6,18,25H,3-4,7-16H2
• InChIKey: VEMAKNKFMVIUCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrrolidin-1-ylmethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(pyrrolidin-1-ylmethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperidin-4-ol
• 别名: 4-(pyrrolidin-1-ylmethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.328585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1572661
• LogD (pH = 7.4): -1.0555042
• Log P: 1.2740247
• 摩尔折射率: 102.0623 cm^3
• 极化性: 39.79432 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.12
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3