1-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one

• ChemBase编号: 318583
• 分子式: C24H29ClN2O3
• 平均质量: 428.95166
• 单一同位素质量: 428.18667048
• SMILES: N1(C(=O)CCN2Cc3c(OC(C2)C)cccc3)CCC(CC1)Oc1ccc(Cl)cc1
• Canonical SMILES: CC1CN(CCC(=O)N2CCC(CC2)Oc2ccc(cc2)Cl)Cc2c(O1)cccc2
• InChI: InChI=1S/C24H29ClN2O3/c1-18-16-26(17-19-4-2-3-5-23(19)29-18)13-12-24(28)27-14-10-22(11-15-27)30-21-8-6-20(25)7-9-21/h2-9,18,22H,10-17H2,1H3
• InChIKey: GGZLIRQXXJGBPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-chlorophenoxy)piperidin-1-yl]-3-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
• 别名: 4-{3-[4-(4-chlorophenoxy)-1-piperidinyl]-3-oxopropyl}-2-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.88696367
• LogD (pH = 7.4): 2.658146
• Log P: 3.6136827
• 摩尔折射率: 118.7023 cm^3
• 极化性: 46.505543 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.64
• LOG S: -4.25
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5