1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 619182
• 分子式: C27H29N3O3
• 平均质量: 443.53746
• 单一同位素质量: 443.2208918
• SMILES: N1(CC(=O)N2CCC(CC2)(c2cnccc2)O)Cc2c(OC(C1)c1ccccc1)cccc2
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccnc1)CN1CC(Oc2c(C1)cccc2)c1ccccc1
• InChI: InChI=1S/C27H29N3O3/c31-26(30-15-12-27(32,13-16-30)23-10-6-14-28-17-23)20-29-18-22-9-4-5-11-24(22)33-25(19-29)21-7-2-1-3-8-21/h1-11,14,17,25,32H,12-13,15-16,18-20H2
• InChIKey: JYLMLIVVIHPYNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-(2-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]-2-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 1-[(2-phenyl-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)acetyl]-4-(3-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.785561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.50179845
• LogD (pH = 7.4): 2.0320315
• Log P: 2.2367084
• 摩尔折射率: 127.1475 cm^3
• 极化性: 49.595684 Å^3
• 极化表面积: 65.9 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: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -4.77
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4