1-[1-(carbamoylmethyl)piperidine-4-amido]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase编号: 461089
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C1(NC(=O)C2CCN(CC(=O)N)CC2)(c2c(CCC1)cccc2)C(=O)O
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NC1(CCCc2c1cccc2)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c20-16(23)12-22-10-7-14(8-11-22)17(24)21-19(18(25)26)9-3-5-13-4-1-2-6-15(13)19/h1-2,4,6,14H,3,5,7-12H2,(H2,20,23)(H,21,24)(H,25,26)
• InChIKey: XEXWGGLIENHXOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(carbamoylmethyl)piperidine-4-amido]-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC传统名: 1-[1-(carbamoylmethyl)piperidine-4-amido]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
• 别名: 1-({[1-(2-amino-2-oxoethyl)-4-piperidinyl]carbonyl}amino)-1,2,3,4-tetrahydro-1-naphthalenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6480515
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9257078
• LogD (pH = 7.4): -2.1816058
• Log P: -1.9328853
• 摩尔折射率: 95.9145 cm^3
• 极化性: 37.220524 Å^3
• 极化表面积: 112.73 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: 5
• 质子供体: 3
• Log P: 1.03
• LOG S: -2.7
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 5