1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one

• ChemBase编号: 565171
• 分子式: C20H28ClN7O2
• 平均质量: 433.93502
• 单一同位素质量: 433.19930085
• SMILES: c1(n(nnn1)CCC(=O)N1CCN(Cc2cc(Cl)ccc2)CC1)CN1CCOCC1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CC1)C(=O)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H28ClN7O2/c21-18-3-1-2-17(14-18)15-25-6-8-27(9-7-25)20(29)4-5-28-19(22-23-24-28)16-26-10-12-30-13-11-26/h1-3,14H,4-13,15-16H2
• InChIKey: GSISQJQLZFLRBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propan-1-one
• IUPAC传统名: 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-3-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]propan-1-one
• 别名: 4-[(1-{3-[4-(3-chlorobenzyl)-1-piperazinyl]-3-oxopropyl}-1H-tetrazol-5-yl)methyl]morpholine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.11943735
• LogD (pH = 7.4): 0.654683
• Log P: 0.6798174
• 摩尔折射率: 128.3459 cm^3
• 极化性: 44.335648 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.89
• LOG S: 0.18
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7