1-[(4-chlorophenyl)methyl]-5-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one

• ChemBase编号: 532405
• 分子式: C24H29ClN4O2
• 平均质量: 440.96566
• 单一同位素质量: 440.19790387
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(Cc3cnccc3)CCC2)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC(CCC1=O)C(=O)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C24H29ClN4O2/c25-22-7-4-19(5-8-22)17-29-18-21(6-9-23(29)30)24(31)28-12-2-11-27(13-14-28)16-20-3-1-10-26-15-20/h1,3-5,7-8,10,15,21H,2,6,9,11-14,16-18H2
• InChIKey: ZWEHVHSTKGBUPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-5-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-5-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]piperidin-2-one
• 别名: 1-(4-chlorobenzyl)-5-{[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]carbonyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.02007114
• LogD (pH = 7.4): 1.5618056
• Log P: 1.8500947
• 摩尔折射率: 122.2457 cm^3
• 极化性: 47.31022 Å^3
• 极化表面积: 56.75 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: 2.2
• LOG S: -1.97
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5