1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase编号: 714224
• 分子式: C20H28N6O2S
• 平均质量: 416.54032
• 单一同位素质量: 416.19944517
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H28N6O2S/c1-16-3-2-4-18(13-16)29-17-5-7-25(8-6-17)20(27)15-26-19(21-22-23-26)14-24-9-11-28-12-10-24/h2-4,13,17H,5-12,14-15H2,1H3
• InChIKey: PEMKKDZTUDYPSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC传统名: 1-{4-[(3-methylphenyl)sulfanyl]piperidin-1-yl}-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• 别名: 4-{[1-(2-{4-[(3-methylphenyl)thio]-1-piperidinyl}-2-oxoethyl)-1H-tetrazol-5-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9961839
• LogD (pH = 7.4): 1.0109409
• Log P: 1.0111324
• 摩尔折射率: 127.5985 cm^3
• 极化性: 43.883907 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.49
• LOG S: -1.42
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6